(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid

C10H18N4O6 — CID 175698479

IUPAC(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H18N4O6/c11-5(2-1-3-13-10(12)20)8(17)14-6(9(18)19)4-7(15)16/h5-6H,1-4,11H2,(H,14,17)(H,15,16)(H,18,19)(H3,12,13,20)/t5-,6-/m0/s1
InChIKeyBPMVGVWHCMWGGJ-WDSKDSINSA-N
MW290.28 g/mol
LogP-2.19
Rot. Bonds9

About (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid (PubChem CID 175698479) has the molecular formula C10H18N4O6 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid
PubChem CID175698479
Molecular FormulaC10H18N4O6
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid
SMILESNC(=O)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H18N4O6/c11-5(2-1-3-13-10(12)20)8(17)14-6(9(18)19)4-7(15)16/h5-6H,1-4,11H2,(H,14,17)(H,15,16)(H,18,19)(H3,12,13,20)/t5-,6-/m0/s1
InChIKeyBPMVGVWHCMWGGJ-WDSKDSINSA-N
XLogP-2.19
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.28
LogP ≤ 5-2.19
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
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
CID 175780247
2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid
CID 18222363
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 145456592
2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid
CID 89042288
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
CID 90459681
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
CID 18411377
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175696016
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid
CID 175695977

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid (CID 175698479) is (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid is NC(=O)NCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid?
The InChIKey is BPMVGVWHCMWGGJ-WDSKDSINSA-N. The full InChI is InChI=1S/C10H18N4O6/c11-5(2-1-3-13-10(12)20)8(17)14-6(9(18)19)4-7(15)16/h5-6H,1-4,11H2,(H,14,17)(H,15,16)(H,18,19)(H3,12,13,20)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid has a molecular weight of 290.28 g/mol, XLogP of -2.19, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 175698479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).