(3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid

C7H11NO6 — CID 133053553

IUPAC(3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid
SMILESNC(C(=O)O)[C@H](C[C@H](O)C=O)C(=O)O
InChIInChI=1S/C7H11NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h2-5,10H,1,8H2,(H,11,12)(H,13,14)/t3-,4-,5?/m0/s1
InChIKeySSWZBIQQVMJVQG-QRHDOFTISA-N
MW205.17 g/mol
LogP-1.95
Rot. Bonds6

About (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid

(3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid (PubChem CID 133053553) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid.

Molecular Properties

Compound Name(3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid
PubChem CID133053553
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name(3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid
SMILESNC(C(=O)O)[C@H](C[C@H](O)C=O)C(=O)O
InChIInChI=1S/C7H11NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h2-5,10H,1,8H2,(H,11,12)(H,13,14)/t3-,4-,5?/m0/s1
InChIKeySSWZBIQQVMJVQG-QRHDOFTISA-N
XLogP-1.95
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
(2S)-2-amino-3-(hydroxymethyl)butanedioic acid
CID 45122523
(2S,3R)-2-amino-4-hydroxy-3,4-dimethylpentanoic acid
CID 57426035
(2S,3S)-2-amino-3-hydroxy-4-phosphanylbutanoic acid
CID 87416612
2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid
CID 174428685
2,9-diamino-5-[amino(carboxy)methyl]-6-oxodecanedioic acid
CID 53463657
2-amino-3-methyl-5-oxopentanoic acid
CID 22594684
(2S,3R)-2-amino-4-bromo-3-hydroxybutanoic acid
CID 130737323
4-hydroxy-2,5-dioxopentanoic acid
CID 163405135
(2S)-2-amino-3-methylbutanoic acid;formic acid
CID 160949818
(2S)-2,3-diaminopentanedioic acid;dihydrochloride
CID 156620465
2,3-diaminobutanoic acid;hydrobromide
CID 84819421

Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid?
The IUPAC name of (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid (CID 133053553) is (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid.
What is the SMILES notation for (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid?
The canonical SMILES for (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid is NC(C(=O)O)[C@H](C[C@H](O)C=O)C(=O)O.
What is the InChIKey of (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid?
The InChIKey is SSWZBIQQVMJVQG-QRHDOFTISA-N. The full InChI is InChI=1S/C7H11NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h2-5,10H,1,8H2,(H,11,12)(H,13,14)/t3-,4-,5?/m0/s1.
What are the key properties of (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid?
(3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid has a molecular weight of 205.17 g/mol, XLogP of -1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-3-[(2S)-2-hydroxy-3-oxopropyl]butanedioic acid is sourced from PubChem (CID 133053553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).