(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

C25H40N4O9S — CID 10951950

IUPAC(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESCCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(=O)N[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C25H40N4O9S/c1-3-7-15(26)23(36)27-16(10-11-39-2)24(37)29-18(13-30)20(33)21(34)22(35)25(38)28-17(12-19(31)32)14-8-5-4-6-9-14/h4-6,8-9,15-18,20-22,30,33-35H,3,7,10-13,26H2,1-2H3,(H,27,36)(H,28,38)(H,29,37)(H,31,32)/t15-,16-,17-,18-,20+,21+,22-/m0/s1
InChIKeyRSAMATNUOLWGFL-UQJCPLMDSA-N
MW572.68 g/mol
LogP-1.76
Rot. Bonds18

About (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10951950) has the molecular formula C25H40N4O9S and a molecular weight of 572.68 g/mol. Its IUPAC name is (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
PubChem CID10951950
Molecular FormulaC25H40N4O9S
Molecular Weight572.68 g/mol
Exact Mass572.25
IUPAC Name(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESCCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(=O)N[C@@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C25H40N4O9S/c1-3-7-15(26)23(36)27-16(10-11-39-2)24(37)29-18(13-30)20(33)21(34)22(35)25(38)28-17(12-19(31)32)14-8-5-4-6-9-14/h4-6,8-9,15-18,20-22,30,33-35H,3,7,10-13,26H2,1-2H3,(H,27,36)(H,28,38)(H,29,37)(H,31,32)/t15-,16-,17-,18-,20+,21+,22-/m0/s1
InChIKeyRSAMATNUOLWGFL-UQJCPLMDSA-N
XLogP-1.76
TPSA231.54 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 5-1.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11114485
benzhydryl (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoate
CID 11735510
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S,6S)-2,6-diamino-7-methyl-5-oxooctanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 139840753
3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 22955437
3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466016
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736
3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466027
3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 102303227
3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid
CID 18466053
2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18466057
(3S)-3-[[(2S,3R,4R,5S)-5-(4-aminobutanoylamino)-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 10971987
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
CID 10314896

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (CID 10951950) is (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is CCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(=O)N[C@@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is RSAMATNUOLWGFL-UQJCPLMDSA-N. The full InChI is InChI=1S/C25H40N4O9S/c1-3-7-15(26)23(36)27-16(10-11-39-2)24(37)29-18(13-30)20(33)21(34)22(35)25(38)28-17(12-19(31)32)14-8-5-4-6-9-14/h4-6,8-9,15-18,20-22,30,33-35H,3,7,10-13,26H2,1-2H3,(H,27,36)(H,28,38)(H,29,37)(H,31,32)/t15-,16-,17-,18-,20+,21+,22-/m0/s1.
What are the key properties of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 572.68 g/mol, XLogP of -1.76, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10951950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).