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

C14H25N5O3 — CID 122577503

IUPAC(2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid
SMILESCC(C)C[C@H](C)c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1
InChIInChI=1S/C14H25N5O3/c1-9(2)7-10(3)11-8-19(18-17-11)12(13(20)21)5-4-6-16-14(15)22/h8-10,12H,4-7H2,1-3H3,(H,20,21)(H3,15,16,22)/t10-,12-/m0/s1
InChIKeyTZXJWUQOGGGAAU-JQWIXIFHSA-N
MW311.39 g/mol
LogP1.50
Rot. Bonds9

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

(2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid (PubChem CID 122577503) has the molecular formula C14H25N5O3 and a molecular weight of 311.39 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid
PubChem CID122577503
Molecular FormulaC14H25N5O3
Molecular Weight311.39 g/mol
Exact Mass311.20
IUPAC Name(2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid
SMILESCC(C)C[C@H](C)c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1
InChIInChI=1S/C14H25N5O3/c1-9(2)7-10(3)11-8-19(18-17-11)12(13(20)21)5-4-6-16-14(15)22/h8-10,12H,4-7H2,1-3H3,(H,20,21)(H3,15,16,22)/t10-,12-/m0/s1
InChIKeyTZXJWUQOGGGAAU-JQWIXIFHSA-N
XLogP1.50
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.50
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)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid (CID 122577503) is (2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid is CC(C)C[C@H](C)c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid?
The InChIKey is TZXJWUQOGGGAAU-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H25N5O3/c1-9(2)7-10(3)11-8-19(18-17-11)12(13(20)21)5-4-6-16-14(15)22/h8-10,12H,4-7H2,1-3H3,(H,20,21)(H3,15,16,22)/t10-,12-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid has a molecular weight of 311.39 g/mol, XLogP of 1.50, 9 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)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 122577503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).