(2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea

C9H20N4O8 — CID 172836099

IUPAC(2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea
SMILESCC(=O)C(=O)O.N.NC(N)=O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C3H4O3.CH4N2O.H3N/c6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)6;2-1(3)4;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3,(H,5,6);(H4,2,3,4);1H3/t3-;;;/m0.../s1
InChIKeyWEBVCUKKYNBLPF-LHWPGRLPSA-N
MW312.28 g/mol
LogP-1.89
Rot. Bonds5

About (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea

(2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea (PubChem CID 172836099) has the molecular formula C9H20N4O8 and a molecular weight of 312.28 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea
PubChem CID172836099
Molecular FormulaC9H20N4O8
Molecular Weight312.28 g/mol
Exact Mass312.13
IUPAC Name(2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea
SMILESCC(=O)C(=O)O.N.NC(N)=O.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C3H4O3.CH4N2O.H3N/c6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)6;2-1(3)4;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3,(H,5,6);(H4,2,3,4);1H3/t3-;;;/m0.../s1
InChIKeyWEBVCUKKYNBLPF-LHWPGRLPSA-N
XLogP-1.89
TPSA259.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.28
LogP ≤ 5-1.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentanedioic acid;2-oxopropanoic acid;tetrachloromethane
CID 160888062
2,5-diamino-5-oxo(513C)pentanoic acid;2-oxo(113C)propanoic acid
CID 157421085
strontium;(2R)-2-aminopentanedioic acid;hydride
CID 173074924
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
2-aminopentanedioic acid;hexahydrate
CID 173177476
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea?
The IUPAC name of (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea (CID 172836099) is (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea?
The canonical SMILES for (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea is CC(=O)C(=O)O.N.NC(N)=O.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea?
The InChIKey is WEBVCUKKYNBLPF-LHWPGRLPSA-N. The full InChI is InChI=1S/C5H9NO4.C3H4O3.CH4N2O.H3N/c6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)6;2-1(3)4;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H3,(H,5,6);(H4,2,3,4);1H3/t3-;;;/m0.../s1.
What are the key properties of (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea?
(2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea has a molecular weight of 312.28 g/mol, XLogP of -1.89, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;azane;2-oxopropanoic acid;urea is sourced from PubChem (CID 172836099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).