(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide

C18H26N4O6 — CID 91212785

IUPAC(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide
SMILESC[C@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H](C=O)CO
InChIInChI=1S/C18H26N4O6/c1-11(25)16(18(28)20-8-15(26)21-13(9-23)10-24)22-17(27)14(19)7-12-5-3-2-4-6-12/h2-6,9,11,13-14,16,24-25H,7-8,10,19H2,1H3,(H,20,28)(H,21,26)(H,22,27)/t11-,13+,14-,16-/m0/s1
InChIKeyZLZDZSQFGDKAQV-AEIGPULVSA-N
MW394.43 g/mol
LogP-2.79
Rot. Bonds11

About (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide

(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide (PubChem CID 91212785) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide
PubChem CID91212785
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide
SMILESC[C@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H](C=O)CO
InChIInChI=1S/C18H26N4O6/c1-11(25)16(18(28)20-8-15(26)21-13(9-23)10-24)22-17(27)14(19)7-12-5-3-2-4-6-12/h2-6,9,11,13-14,16,24-25H,7-8,10,19H2,1H3,(H,20,28)(H,21,26)(H,22,27)/t11-,13+,14-,16-/m0/s1
InChIKeyZLZDZSQFGDKAQV-AEIGPULVSA-N
XLogP-2.79
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 5-2.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18743653
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide
CID 173062127
(2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
CID 91385441
(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide
CID 175689376
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 71441415
3-amino-4-[[1-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18252016
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18223206
2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 91976188
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 123994187
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide (CID 91212785) is (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide is C[C@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H](C=O)CO.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide?
The InChIKey is ZLZDZSQFGDKAQV-AEIGPULVSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-11(25)16(18(28)20-8-15(26)21-13(9-23)10-24)22-17(27)14(19)7-12-5-3-2-4-6-12/h2-6,9,11,13-14,16,24-25H,7-8,10,19H2,1H3,(H,20,28)(H,21,26)(H,22,27)/t11-,13+,14-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide?
(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide has a molecular weight of 394.43 g/mol, XLogP of -2.79, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 91212785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).