(2S)-2-amino-5-isocyanato-5-oxopentanoic acid

C6H8N2O4 — CID 174715855

IUPAC(2S)-2-amino-5-isocyanato-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N=C=O)C(=O)O
InChIInChI=1S/C6H8N2O4/c7-4(6(11)12)1-2-5(10)8-3-9/h4H,1-2,7H2,(H,11,12)/t4-/m0/s1
InChIKeyAGCRERPPODTNAE-BYPYZUCNSA-N
MW172.14 g/mol
LogP-0.96
Rot. Bonds4

About (2S)-2-amino-5-isocyanato-5-oxopentanoic acid

(2S)-2-amino-5-isocyanato-5-oxopentanoic acid (PubChem CID 174715855) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is (2S)-2-amino-5-isocyanato-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-isocyanato-5-oxopentanoic acid
PubChem CID174715855
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Name(2S)-2-amino-5-isocyanato-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N=C=O)C(=O)O
InChIInChI=1S/C6H8N2O4/c7-4(6(11)12)1-2-5(10)8-3-9/h4H,1-2,7H2,(H,11,12)/t4-/m0/s1
InChIKeyAGCRERPPODTNAE-BYPYZUCNSA-N
XLogP-0.96
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2-aminopentanedioic acid;hexahydrate
CID 173177476
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2,5-diamino-5-oxopentanoic acid
CID 738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-isocyanato-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-isocyanato-5-oxopentanoic acid (CID 174715855) is (2S)-2-amino-5-isocyanato-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-isocyanato-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-isocyanato-5-oxopentanoic acid is N[C@@H](CCC(=O)N=C=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-isocyanato-5-oxopentanoic acid?
The InChIKey is AGCRERPPODTNAE-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8N2O4/c7-4(6(11)12)1-2-5(10)8-3-9/h4H,1-2,7H2,(H,11,12)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-5-isocyanato-5-oxopentanoic acid?
(2S)-2-amino-5-isocyanato-5-oxopentanoic acid has a molecular weight of 172.14 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-isocyanato-5-oxopentanoic acid is sourced from PubChem (CID 174715855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).