(2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid

C13H23N5O3 — CID 122577476

IUPAC(2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid
SMILESCC(C)C(C)c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1
InChIInChI=1S/C13H23N5O3/c1-8(2)9(3)10-7-18(17-16-10)11(12(19)20)5-4-6-15-13(14)21/h7-9,11H,4-6H2,1-3H3,(H,19,20)(H3,14,15,21)/t9?,11-/m0/s1
InChIKeyMMNIQTZJYKRUCL-UMJHXOGRSA-N
MW297.36 g/mol
LogP1.11
Rot. Bonds8

About (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid

(2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid (PubChem CID 122577476) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid
PubChem CID122577476
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name(2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid
SMILESCC(C)C(C)c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1
InChIInChI=1S/C13H23N5O3/c1-8(2)9(3)10-7-18(17-16-10)11(12(19)20)5-4-6-15-13(14)21/h7-9,11H,4-6H2,1-3H3,(H,19,20)(H3,14,15,21)/t9?,11-/m0/s1
InChIKeyMMNIQTZJYKRUCL-UMJHXOGRSA-N
XLogP1.11
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{[(tert-butoxy)carbonyl]amino}-3-(1-methyl-1H-1,2,3-triazol-4-yl)propanoic acid
CID 64142926
Yu-mono-AE-DP
CID 16129517
Yu-MONO-ID-DP
CID 16129543
(2S,3R,4R)-4-[4-(2-carboxyethyl)triazol-1-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 177641273
3-[1-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]triazol-4-yl]propanoic acid
CID 16066495
(4S)-4-[4-[(2R)-1-amino-2-methylbutyl]triazol-1-yl]-5-oxo-5-piperazin-1-ylpentanoic acid
CID 16066527
3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid
CID 16066588
(2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoropropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 122631324
(2S)-2-[[(1S)-1-carboxy-2-[1-(5-fluoro-2,2,4-trimethylpentyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 135189186
(2S)-2-[[(1S)-1-carboxy-2-[1-(3-fluoro-2-methylpropyl)triazol-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 156028344
(2S)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]hexanedioic acid
CID 156028349
(2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid
CID 137348820

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid (CID 122577476) is (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid is CC(C)C(C)c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid?
The InChIKey is MMNIQTZJYKRUCL-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-8(2)9(3)10-7-18(17-16-10)11(12(19)20)5-4-6-15-13(14)21/h7-9,11H,4-6H2,1-3H3,(H,19,20)(H3,14,15,21)/t9?,11-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid has a molecular weight of 297.36 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 122577476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).