(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid

C11H25N7O6 — CID 88741926

IUPAC(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)O.NC(N)=NOCCC(N)C(=O)O
InChIInChI=1S/C6H13N3O3.C5H12N4O3/c7-4(5(10)11)2-1-3-9-6(8)12;6-3(4(10)11)1-2-12-9-5(7)8/h4H,1-3,7H2,(H,10,11)(H3,8,9,12);3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t4-;/m0./s1
InChIKeyACMXRDBNZJNTEL-WCCKRBBISA-N
MW351.36 g/mol
LogP-3.16
Rot. Bonds10

About (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid

(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid (PubChem CID 88741926) has the molecular formula C11H25N7O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
PubChem CID88741926
Molecular FormulaC11H25N7O6
Molecular Weight351.36 g/mol
Exact Mass351.19
IUPAC Name(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)O.NC(N)=NOCCC(N)C(=O)O
InChIInChI=1S/C6H13N3O3.C5H12N4O3/c7-4(5(10)11)2-1-3-9-6(8)12;6-3(4(10)11)1-2-12-9-5(7)8/h4H,1-3,7H2,(H,10,11)(H3,8,9,12);3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t4-;/m0./s1
InChIKeyACMXRDBNZJNTEL-WCCKRBBISA-N
XLogP-3.16
TPSA255.39 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.36
LogP ≤ 5-3.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 22376237
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 87408943
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid
CID 46189968
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid
CID 122669620
calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium
CID 169088109
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
CID 90459681
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
(2S)-2-amino-5-(carbamoylcarbamoylamino)pentanoic acid
CID 101417077
(2S)-2-amino-4-(propan-2-ylideneamino)oxybutanoic acid
CID 129083322
(4-amino-5-oxohexyl)urea;ethane
CID 145237808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid?
The IUPAC name of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid (CID 88741926) is (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid?
The canonical SMILES for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid is NC(=O)NCCC[C@H](N)C(=O)O.NC(N)=NOCCC(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid?
The InChIKey is ACMXRDBNZJNTEL-WCCKRBBISA-N. The full InChI is InChI=1S/C6H13N3O3.C5H12N4O3/c7-4(5(10)11)2-1-3-9-6(8)12;6-3(4(10)11)1-2-12-9-5(7)8/h4H,1-3,7H2,(H,10,11)(H3,8,9,12);3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid?
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid has a molecular weight of 351.36 g/mol, XLogP of -3.16, 10 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid is sourced from PubChem (CID 88741926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).