(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid

C10H21N3O6 — CID 90459681

IUPAC(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
SMILESCC(O)CC(=O)O.NC(=O)NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13N3O3.C4H8O3/c7-4(5(10)11)2-1-3-9-6(8)12;1-3(5)2-4(6)7/h4H,1-3,7H2,(H,10,11)(H3,8,9,12);3,5H,2H2,1H3,(H,6,7)/t4-;/m0./s1
InChIKeyOCHJVUQQTIQKIK-WCCKRBBISA-N
MW279.29 g/mol
LogP-1.31
Rot. Bonds7

About (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid

(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid (PubChem CID 90459681) has the molecular formula C10H21N3O6 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
PubChem CID90459681
Molecular FormulaC10H21N3O6
Molecular Weight279.29 g/mol
Exact Mass279.14
IUPAC Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
SMILESCC(O)CC(=O)O.NC(=O)NCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13N3O3.C4H8O3/c7-4(5(10)11)2-1-3-9-6(8)12;1-3(5)2-4(6)7/h4H,1-3,7H2,(H,10,11)(H3,8,9,12);3,5H,2H2,1H3,(H,6,7)/t4-;/m0./s1
InChIKeyOCHJVUQQTIQKIK-WCCKRBBISA-N
XLogP-1.31
TPSA175.97 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.29
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid
CID 46189968
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
2,5-diaminopentanoic acid;3-hydroxybutanoic acid
CID 90459084
(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid
CID 175698479
(4-amino-5-oxohexyl)urea;ethane
CID 145237808
calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium
CID 169088109
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
(2S)-2-amino-5-(carbamoylcarbamoylamino)pentanoic acid
CID 101417077
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
3,5-diamino-6-[[(5S)-5-amino-5-carboxypentyl]amino]-4,6-dioxohexanoic acid
CID 175605843

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid (CID 90459681) is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid is CC(O)CC(=O)O.NC(=O)NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid?
The InChIKey is OCHJVUQQTIQKIK-WCCKRBBISA-N. The full InChI is InChI=1S/C6H13N3O3.C4H8O3/c7-4(5(10)11)2-1-3-9-6(8)12;1-3(5)2-4(6)7/h4H,1-3,7H2,(H,10,11)(H3,8,9,12);3,5H,2H2,1H3,(H,6,7)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid?
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid has a molecular weight of 279.29 g/mol, XLogP of -1.31, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid is sourced from PubChem (CID 90459681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).