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

C24H31N3O8 — CID 11113716

IUPAC(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccccc1)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/C24H31N3O8/c25-16(11-14-7-3-1-4-8-14)23(34)27-18(13-28)20(31)21(32)22(33)24(35)26-17(12-19(29)30)15-9-5-2-6-10-15/h1-10,16-18,20-22,28,31-33H,11-13,25H2,(H,26,35)(H,27,34)(H,29,30)/t16-,17-,18-,20+,21+,22-/m0/s1
InChIKeyKCSAZMMKWMBXGD-RWKKZROESA-N
MW489.53 g/mol
LogP-1.55
Rot. Bonds13

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

(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11113716) has the molecular formula C24H31N3O8 and a molecular weight of 489.53 g/mol. Its IUPAC name is (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
PubChem CID11113716
Molecular FormulaC24H31N3O8
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESN[C@@H](Cc1ccccc1)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/C24H31N3O8/c25-16(11-14-7-3-1-4-8-14)23(34)27-18(13-28)20(31)21(32)22(33)24(35)26-17(12-19(29)30)15-9-5-2-6-10-15/h1-10,16-18,20-22,28,31-33H,11-13,25H2,(H,26,35)(H,27,34)(H,29,30)/t16-,17-,18-,20+,21+,22-/m0/s1
InChIKeyKCSAZMMKWMBXGD-RWKKZROESA-N
XLogP-1.55
TPSA202.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 5-1.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466016
(3S)-3-[[(2S,3S,4R,5S)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11113216
(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
5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide
CID 18465975
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-3-phenylpropanamide
CID 107863190
(4S)-4-amino-5-[[(2S)-1-[[(2S,3R,4R,5S)-6-[[(1S)-2-carboxy-1-phenylethyl]amino]-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10929960
3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 22955437
(3S)-3-[[(2S,3R,4R,5S)-5-(4-aminobutanoylamino)-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 10971987
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
(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
2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18466057

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (CID 11113716) is (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]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-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is N[C@@H](Cc1ccccc1)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-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is KCSAZMMKWMBXGD-RWKKZROESA-N. The full InChI is InChI=1S/C24H31N3O8/c25-16(11-14-7-3-1-4-8-14)23(34)27-18(13-28)20(31)21(32)22(33)24(35)26-17(12-19(29)30)15-9-5-2-6-10-15/h1-10,16-18,20-22,28,31-33H,11-13,25H2,(H,26,35)(H,27,34)(H,29,30)/t16-,17-,18-,20+,21+,22-/m0/s1.
What are the key properties of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 489.53 g/mol, XLogP of -1.55, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11113716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).