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

C13H24N4O9 — CID 87620003

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(O)C(N)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H24N4O9/c1-5(21)9(14)12(24)16-7(3-19)10(22)15-6(2-18)11(23)17-8(4-20)13(25)26/h5-9,18-21H,2-4,14H2,1H3,(H,15,22)(H,16,24)(H,17,23)(H,25,26)/t5?,6-,7+,8-,9?/m0/s1
InChIKeyIDIPRKNIQXZMGX-UUAUARBGSA-N
MW380.35 g/mol
LogP-5.79
Rot. Bonds11

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

(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 87620003) has the molecular formula C13H24N4O9 and a molecular weight of 380.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID87620003
Molecular FormulaC13H24N4O9
Molecular Weight380.35 g/mol
Exact Mass380.15
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
SMILESCC(O)C(N)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H24N4O9/c1-5(21)9(14)12(24)16-7(3-19)10(22)15-6(2-18)11(23)17-8(4-20)13(25)26/h5-9,18-21H,2-4,14H2,1H3,(H,15,22)(H,16,24)(H,17,23)(H,25,26)/t5?,6-,7+,8-,9?/m0/s1
InChIKeyIDIPRKNIQXZMGX-UUAUARBGSA-N
XLogP-5.79
TPSA231.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.35
LogP ≤ 5-5.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145458197
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 134827077
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 18751384
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18224466
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18224226
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18751126
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18224284
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18750202
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18751094
2-[[5-amino-2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18747627
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18747397
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18747003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (CID 87620003) is (2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is CC(O)C(N)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is IDIPRKNIQXZMGX-UUAUARBGSA-N. The full InChI is InChI=1S/C13H24N4O9/c1-5(21)9(14)12(24)16-7(3-19)10(22)15-6(2-18)11(23)17-8(4-20)13(25)26/h5-9,18-21H,2-4,14H2,1H3,(H,15,22)(H,16,24)(H,17,23)(H,25,26)/t5?,6-,7+,8-,9?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 380.35 g/mol, XLogP of -5.79, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 87620003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).