(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

C18H25N3O6S — CID 91975438

IUPAC(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H25N3O6S/c1-28-8-7-12(19)16(24)20-13(10-15(22)23)17(25)21-14(18(26)27)9-11-5-3-2-4-6-11/h2-6,12-14H,7-10,19H2,1H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/t12-,13-,14-/m0/s1
InChIKeyXOMXAVJBLRROMC-IHRRRGAJSA-N
MW411.48 g/mol
LogP-0.16
Rot. Bonds12

About (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 91975438) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID91975438
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H25N3O6S/c1-28-8-7-12(19)16(24)20-13(10-15(22)23)17(25)21-14(18(26)27)9-11-5-3-2-4-6-11/h2-6,12-14H,7-10,19H2,1H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/t12-,13-,14-/m0/s1
InChIKeyXOMXAVJBLRROMC-IHRRRGAJSA-N
XLogP-0.16
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 19998794
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10179833
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18311705
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 19997784
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 67885918
2-[[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19422912
4-[(1-carboxy-2-phenylethyl)amino]-3-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18307123
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 19998786
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18251933
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18311707
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 145456915
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998777

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid (CID 91975438) is (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is XOMXAVJBLRROMC-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-28-8-7-12(19)16(24)20-13(10-15(22)23)17(25)21-14(18(26)27)9-11-5-3-2-4-6-11/h2-6,12-14H,7-10,19H2,1H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/t12-,13-,14-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 411.48 g/mol, XLogP of -0.16, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91975438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).