(2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid

C17H28N4O4 — CID 122577469

IUPAC(2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid
SMILESC=CCOC(=O)NCCCCC(C(=O)O)n1cc([C@@H](C)C(C)C)nn1
InChIInChI=1S/C17H28N4O4/c1-5-10-25-17(24)18-9-7-6-8-15(16(22)23)21-11-14(19-20-21)13(4)12(2)3/h5,11-13,15H,1,6-10H2,2-4H3,(H,18,24)(H,22,23)/t13-,15?/m0/s1
InChIKeyNWROIYXMKRTPGK-CFMCSPIPSA-N
MW352.44 g/mol
LogP2.75
Rot. Bonds11

About (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid

(2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid (PubChem CID 122577469) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid
PubChem CID122577469
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid
SMILESC=CCOC(=O)NCCCCC(C(=O)O)n1cc([C@@H](C)C(C)C)nn1
InChIInChI=1S/C17H28N4O4/c1-5-10-25-17(24)18-9-7-6-8-15(16(22)23)21-11-14(19-20-21)13(4)12(2)3/h5,11-13,15H,1,6-10H2,2-4H3,(H,18,24)(H,22,23)/t13-,15?/m0/s1
InChIKeyNWROIYXMKRTPGK-CFMCSPIPSA-N
XLogP2.75
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 70981743
(4R)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 70981746
2-(Methoxycarbonylamino)-6-(4-propyltriazol-1-yl)hexanoic acid
CID 89565523
6-(4-Ethyltriazol-1-yl)-2-(methoxycarbonylamino)hexanoic acid
CID 89566752
2-[[2-Amino-3-(1-methyltriazol-4-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91198165
(2R,4S)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 117778530
(2R,4R)-2-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 117778531
(2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid
CID 118183250
5-(Carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid
CID 123405412
9-Butan-2-yl-12-ethenyl-15-[2-(methylamino)propanoylamino]-8,11,14-trioxo-13-propyl-1,7,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-6-carboxylic acid
CID 123666732
Methyl 6-[[2-[4-(5-amino-4-methyl-5-oxopentan-2-yl)triazol-1-yl]acetyl]amino]-2-[bis(2-methoxy-2-oxoethyl)amino]hexanoate
CID 144994106
(2S)-2-amino-6-[4-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]hexanoic acid
CID 71818237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid (CID 122577469) is (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid is C=CCOC(=O)NCCCCC(C(=O)O)n1cc([C@@H](C)C(C)C)nn1.
What is the InChIKey of (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid?
The InChIKey is NWROIYXMKRTPGK-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-5-10-25-17(24)18-9-7-6-8-15(16(22)23)21-11-14(19-20-21)13(4)12(2)3/h5,11-13,15H,1,6-10H2,2-4H3,(H,18,24)(H,22,23)/t13-,15?/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid?
(2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid has a molecular weight of 352.44 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 122577469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).