bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid

C16H32N6O11 — CID 46189968

IUPACbis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid
SMILESNC(=O)NCCCC(N)C(=O)O.NC(=O)NCCCC(N)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/2C6H13N3O3.C4H6O5/c2*7-4(5(10)11)2-1-3-9-6(8)12;5-2(4(8)9)1-3(6)7/h2*4H,1-3,7H2,(H,10,11)(H3,8,9,12);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyJBSOAEVZONJKCE-UHFFFAOYSA-N
MW484.46 g/mol
LogP-3.40
Rot. Bonds13

About bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid

bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid (PubChem CID 46189968) has the molecular formula C16H32N6O11 and a molecular weight of 484.46 g/mol. Its IUPAC name is bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid.

Molecular Properties

Compound Namebis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid
PubChem CID46189968
Molecular FormulaC16H32N6O11
Molecular Weight484.46 g/mol
Exact Mass484.21
IUPAC Namebis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid
SMILESNC(=O)NCCCC(N)C(=O)O.NC(=O)NCCCC(N)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/2C6H13N3O3.C4H6O5/c2*7-4(5(10)11)2-1-3-9-6(8)12;5-2(4(8)9)1-3(6)7/h2*4H,1-3,7H2,(H,10,11)(H3,8,9,12);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyJBSOAEVZONJKCE-UHFFFAOYSA-N
XLogP-3.40
TPSA331.71 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 5-3.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
CID 90459681
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid
CID 175698479
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;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 88741926
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
(2S)-2-amino-5-(carbamoylcarbamoylamino)pentanoic acid
CID 101417077
2-aminobutanedioic acid;2-hydroxybutanedioic acid
CID 87166699
(4-amino-5-oxohexyl)urea;ethane
CID 145237808
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid
CID 89042288

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid?
The IUPAC name of bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid (CID 46189968) is bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid.
What is the SMILES notation for bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid?
The canonical SMILES for bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid is NC(=O)NCCCC(N)C(=O)O.NC(=O)NCCCC(N)C(=O)O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid?
The InChIKey is JBSOAEVZONJKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13N3O3.C4H6O5/c2*7-4(5(10)11)2-1-3-9-6(8)12;5-2(4(8)9)1-3(6)7/h2*4H,1-3,7H2,(H,10,11)(H3,8,9,12);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid?
bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid has a molecular weight of 484.46 g/mol, XLogP of -3.40, 13 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-5-(carbamoylamino)pentanoic acid);2-hydroxybutanedioic acid is sourced from PubChem (CID 46189968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).