(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid

C11H19N3O7 — CID 25150673

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid
SMILESC[C@H](N)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O7/c1-5(12)9(18)13-6(2-3-15)10(19)14-7(11(20)21)4-8(16)17/h5-7,15H,2-4,12H2,1H3,(H,13,18)(H,14,19)(H,16,17)(H,20,21)/t5-,6-,7-/m0/s1
InChIKeyOGSAEMMXCPDVRH-ACZMJKKPSA-N
MW305.29 g/mol
LogP-2.76
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 25150673) has the molecular formula C11H19N3O7 and a molecular weight of 305.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid
PubChem CID25150673
Molecular FormulaC11H19N3O7
Molecular Weight305.29 g/mol
Exact Mass305.12
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid
SMILESC[C@H](N)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O7/c1-5(12)9(18)13-6(2-3-15)10(19)14-7(11(20)21)4-8(16)17/h5-7,15H,2-4,12H2,1H3,(H,13,18)(H,14,19)(H,16,17)(H,20,21)/t5-,6-,7-/m0/s1
InChIKeyOGSAEMMXCPDVRH-ACZMJKKPSA-N
XLogP-2.76
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.29
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

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CID 97363
Aspartylglycine
CID 151148
(3S)-3-amino-3-((carboxymethyl)carbamoyl)propanoic acid
CID 302429
Thr-Asp
CID 7016067
Val-Asp
CID 7009608
Aspartyl-aspartic acid
CID 471583
Ser-Asp
CID 7016057
H-Asp-asp-asp-asp-OH
CID 10028036
(S)-2-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid
CID 44301469
Glycyl-dl-aspartic acid
CID 273261
NoName_1308
CID 332965
Ala-Asp
CID 99719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid (CID 25150673) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid is C[C@H](N)C(=O)N[C@@H](CCO)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid?
The InChIKey is OGSAEMMXCPDVRH-ACZMJKKPSA-N. The full InChI is InChI=1S/C11H19N3O7/c1-5(12)9(18)13-6(2-3-15)10(19)14-7(11(20)21)4-8(16)17/h5-7,15H,2-4,12H2,1H3,(H,13,18)(H,14,19)(H,16,17)(H,20,21)/t5-,6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 305.29 g/mol, XLogP of -2.76, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 25150673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).