(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid

C12H21N5O3 — CID 64530796

IUPAC(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C12H21N5O3/c1-3-8(2)10(11(18)19)16-12(20)13-6-4-5-9-14-7-15-17-9/h7-8,10H,3-6H2,1-2H3,(H,18,19)(H2,13,16,20)(H,14,15,17)/t8?,10-/m0/s1
InChIKeyWNEFYEOEWLBOPC-HTLJXXAVSA-N
MW283.33 g/mol
LogP0.54
Rot. Bonds8

About (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid

(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid (PubChem CID 64530796) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
PubChem CID64530796
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C12H21N5O3/c1-3-8(2)10(11(18)19)16-12(20)13-6-4-5-9-14-7-15-17-9/h7-8,10H,3-6H2,1-2H3,(H,18,19)(H2,13,16,20)(H,14,15,17)/t8?,10-/m0/s1
InChIKeyWNEFYEOEWLBOPC-HTLJXXAVSA-N
XLogP0.54
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002
(2S,3S)-2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64532327
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64530259
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734
(2S)-2-amino-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64531146
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide
CID 64547456

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid (CID 64530796) is (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid is CCC(C)[C@H](NC(=O)NCCCc1ncn[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid?
The InChIKey is WNEFYEOEWLBOPC-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-3-8(2)10(11(18)19)16-12(20)13-6-4-5-9-14-7-15-17-9/h7-8,10H,3-6H2,1-2H3,(H,18,19)(H2,13,16,20)(H,14,15,17)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid?
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 64530796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).