(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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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).