2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid

C13H22N4O7 — CID 89042288

IUPAC2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid
SMILESNC(=O)NCCCC(N)C(=O)NCC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22N4O7/c14-9(2-1-3-16-13(15)24)11(21)17-6-8(18)4-7(12(22)23)5-10(19)20/h7,9H,1-6,14H2,(H,17,21)(H,19,20)(H,22,23)(H3,15,16,24)
InChIKeyYRTNVBWQQJIQIZ-UHFFFAOYSA-N
MW346.34 g/mol
LogP-1.99
Rot. Bonds12

About 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid

2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid (PubChem CID 89042288) has the molecular formula C13H22N4O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid
PubChem CID89042288
Molecular FormulaC13H22N4O7
Molecular Weight346.34 g/mol
Exact Mass346.15
IUPAC Name2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid
SMILESNC(=O)NCCCC(N)C(=O)NCC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H22N4O7/c14-9(2-1-3-16-13(15)24)11(21)17-6-8(18)4-7(12(22)23)5-10(19)20/h7,9H,1-6,14H2,(H,17,21)(H,19,20)(H,22,23)(H3,15,16,24)
InChIKeyYRTNVBWQQJIQIZ-UHFFFAOYSA-N
XLogP-1.99
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.34
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid with MolForge

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Related Compounds

(2S)-2-amino-N-(2-amino-2-oxoethyl)-5-(carbamoylamino)pentanamide
CID 18609889
(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]butanedioic acid
CID 175698479
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-amino-5-(carbamoylamino)pentanoic acid;3-hydroxybutanoic acid
CID 90459681
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717
(2S)-2-[(4S)-6-amino-4-[[(3S)-3-amino-4-hydroxy-2-oxobutyl]carbamoyl]-2,6-dioxohexyl]butanedioic acid
CID 148663177
2-amino-6-(carbamoylamino)-N-methylhexanamide
CID 137464971
5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
CID 146157203
calcium;bis((2S)-2-amino-5-(carbamoylamino)pentanoate);tetrakis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);titanium
CID 169088109
(4-amino-5-oxohexyl)urea;ethane
CID 145237808

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid?
The IUPAC name of 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid (CID 89042288) is 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid.
What is the SMILES notation for 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid?
The canonical SMILES for 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid is NC(=O)NCCCC(N)C(=O)NCC(=O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid?
The InChIKey is YRTNVBWQQJIQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O7/c14-9(2-1-3-16-13(15)24)11(21)17-6-8(18)4-7(12(22)23)5-10(19)20/h7,9H,1-6,14H2,(H,17,21)(H,19,20)(H,22,23)(H3,15,16,24).
What are the key properties of 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid?
2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid has a molecular weight of 346.34 g/mol, XLogP of -1.99, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-amino-5-(carbamoylamino)pentanoyl]amino]-2-oxopropyl]butanedioic acid is sourced from PubChem (CID 89042288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).