(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C9H17N3O6 — CID 25121074

IUPAC(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H17N3O6/c1-4(14)7(10)8(16)11-2-6(15)12-5(3-13)9(17)18/h4-5,7,13-14H,2-3,10H2,1H3,(H,11,16)(H,12,15)(H,17,18)/t4-,5+,7+/m1/s1
InChIKeyDJDSEDOKJTZBAR-ZDLURKLDSA-N
MW263.25 g/mol
LogP-3.63
Rot. Bonds7

About (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 25121074) has the molecular formula C9H17N3O6 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID25121074
Molecular FormulaC9H17N3O6
Molecular Weight263.25 g/mol
Exact Mass263.11
IUPAC Name(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H17N3O6/c1-4(14)7(10)8(16)11-2-6(15)12-5(3-13)9(17)18/h4-5,7,13-14H,2-3,10H2,1H3,(H,11,16)(H,12,15)(H,17,18)/t4-,5+,7+/m1/s1
InChIKeyDJDSEDOKJTZBAR-ZDLURKLDSA-N
XLogP-3.63
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.25
LogP ≤ 5-3.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 56960444
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18748092
(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175694971
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87620003
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145458197
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18235460
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18219508
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18747936
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18748051
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18746843
5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18747938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 25121074) is (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is C[C@@H](O)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is DJDSEDOKJTZBAR-ZDLURKLDSA-N. The full InChI is InChI=1S/C9H17N3O6/c1-4(14)7(10)8(16)11-2-6(15)12-5(3-13)9(17)18/h4-5,7,13-14H,2-3,10H2,1H3,(H,11,16)(H,12,15)(H,17,18)/t4-,5+,7+/m1/s1.
What are the key properties of (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 263.25 g/mol, XLogP of -3.63, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 25121074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).