(2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C20H28N2O4 — CID 120695756

IUPAC(2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C1(Cc2ccccc2)CCC1)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-14(2)11-16(18(24)25)22-17(23)13-21-19(26)20(9-6-10-20)12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyYBHQLMNSKRWCNZ-INIZCTEOSA-N
MW360.45 g/mol
LogP2.13
Rot. Bonds9

About (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695756) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695756
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C1(Cc2ccccc2)CCC1)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-14(2)11-16(18(24)25)22-17(23)13-21-19(26)20(9-6-10-20)12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)/t16-/m0/s1
InChIKeyYBHQLMNSKRWCNZ-INIZCTEOSA-N
XLogP2.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-4-methyl-2-[[2-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]acetyl]amino]pentanoic acid
CID 120694626
(2R)-2-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylpentanoic acid
CID 119364123
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2R)-4-methyl-2-[[1-(2-methylpropyl)cyclobutanecarbonyl]amino]pentanoic acid
CID 119363910
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 131726332
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2R)-2-[[(2R)-2-[[2-[[(1R,2R)-1-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxycyclohexanecarbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71452780
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695756) is (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)C1(Cc2ccccc2)CCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is YBHQLMNSKRWCNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14(2)11-16(18(24)25)22-17(23)13-21-19(26)20(9-6-10-20)12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1-benzylcyclobutanecarbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).