(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid

C14H23N5O6 — CID 145458087

IUPAC(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C14H23N5O6/c1-6(20)10(15)13(23)18-9(3-8-4-16-5-17-8)12(22)19-11(7(2)21)14(24)25/h4-7,9-11,20-21H,3,15H2,1-2H3,(H,16,17)(H,18,23)(H,19,22)(H,24,25)/t6-,7-,9+,10+,11+/m1/s1
InChIKeySXAGUVRFGJSFKC-ZEILLAHLSA-N
MW357.37 g/mol
LogP-2.90
Rot. Bonds9

About (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 145458087) has the molecular formula C14H23N5O6 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
PubChem CID145458087
Molecular FormulaC14H23N5O6
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C14H23N5O6/c1-6(20)10(15)13(23)18-9(3-8-4-16-5-17-8)12(22)19-11(7(2)21)14(24)25/h4-7,9-11,20-21H,3,15H2,1-2H3,(H,16,17)(H,18,23)(H,19,22)(H,24,25)/t6-,7-,9+,10+,11+/m1/s1
InChIKeySXAGUVRFGJSFKC-ZEILLAHLSA-N
XLogP-2.90
TPSA190.66 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.37
LogP ≤ 5-2.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18748628
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18745273
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18746869
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18748471
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19941432
(3S)-3-amino-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454455
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18748355
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748300
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249713
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19940627
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18257851
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18224331

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 145458087) is (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is SXAGUVRFGJSFKC-ZEILLAHLSA-N. The full InChI is InChI=1S/C14H23N5O6/c1-6(20)10(15)13(23)18-9(3-8-4-16-5-17-8)12(22)19-11(7(2)21)14(24)25/h4-7,9-11,20-21H,3,15H2,1-2H3,(H,16,17)(H,18,23)(H,19,22)(H,24,25)/t6-,7-,9+,10+,11+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 357.37 g/mol, XLogP of -2.90, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145458087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).