4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid

C22H31N5O5 — CID 44608007

IUPAC4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid
SMILESCC(C)[C@H](Cc1cn(Cc2ccc(C(=O)O)cc2)nn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H31N5O5/c1-14(2)18(20(28)24-19(22(31)32)5-3-4-10-23)11-17-13-27(26-25-17)12-15-6-8-16(9-7-15)21(29)30/h6-9,13-14,18-19H,3-5,10-12,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t18-,19-/m0/s1
InChIKeyZFYKXBBWZOQIRM-OALUTQOASA-N
MW445.52 g/mol
LogP1.54
Rot. Bonds13

About 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid

4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid (PubChem CID 44608007) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid
PubChem CID44608007
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid
SMILESCC(C)[C@H](Cc1cn(Cc2ccc(C(=O)O)cc2)nn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H31N5O5/c1-14(2)18(20(28)24-19(22(31)32)5-3-4-10-23)11-17-13-27(26-25-17)12-15-6-8-16(9-7-15)21(29)30/h6-9,13-14,18-19H,3-5,10-12,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t18-,19-/m0/s1
InChIKeyZFYKXBBWZOQIRM-OALUTQOASA-N
XLogP1.54
TPSA160.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-[2-[[6-amino-2-[[2-[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)triazol-1-yl]acetyl]amino]hexanoyl]amino]pentanoylamino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 123659081
2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 116735055
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino](113C)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 91337202
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18240115
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
5-amino-2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18749853
5-amino-2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19954580
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215
6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 22659648
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoic acid
CID 134687092
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 19954091

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid (CID 44608007) is 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid is CC(C)[C@H](Cc1cn(Cc2ccc(C(=O)O)cc2)nn1)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid?
The InChIKey is ZFYKXBBWZOQIRM-OALUTQOASA-N. The full InChI is InChI=1S/C22H31N5O5/c1-14(2)18(20(28)24-19(22(31)32)5-3-4-10-23)11-17-13-27(26-25-17)12-15-6-8-16(9-7-15)21(29)30/h6-9,13-14,18-19H,3-5,10-12,23H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t18-,19-/m0/s1.
What are the key properties of 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid?
4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 1.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-2-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-3-methylbutyl]triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 44608007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).