(2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid

C17H23NO3 — CID 61173965

IUPAC(2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)C1(c2ccccc2)CCC1)C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-12(2)14(15(19)20)18-16(21)17(10-7-11-17)13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,18,21)(H,19,20)/t12?,14-/m0/s1
InChIKeyHYCKTBCLDPQTAF-PYMCNQPYSA-N
MW289.38 g/mol
LogP2.72
Rot. Bonds6

About (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid

(2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid (PubChem CID 61173965) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
PubChem CID61173965
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)C1(c2ccccc2)CCC1)C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-12(2)14(15(19)20)18-16(21)17(10-7-11-17)13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,18,21)(H,19,20)/t12?,14-/m0/s1
InChIKeyHYCKTBCLDPQTAF-PYMCNQPYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1-phenylcyclobutanecarbonyl)amino]propanoic acid
CID 43355416
2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
CID 43630836
N-(1-methoxypropan-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 134057156
(2S)-2-[(1-phenylcyclobutanecarbonyl)amino]hexanoic acid
CID 107144402
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 1220424
(2S)-2-[(1-phenylcyclopropanecarbonyl)amino]propanoic acid
CID 54432657
2-methyl-3-[(1-phenylcyclobutanecarbonyl)amino]propanoic acid
CID 55105160
N-[(2S)-1-aminopropan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 120505049
3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid
CID 4968106
(2S)-4-hydroxy-2-[(1-phenylcyclobutanecarbonyl)amino]butanoic acid
CID 107822481
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-phenylcyclopentane-1-carboxamide
CID 79245883
N-[1-(4-methoxyphenyl)ethyl]-1-phenylcyclobutane-1-carboxamide
CID 110437540

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid (CID 61173965) is (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid is CCC(C)[C@H](NC(=O)C1(c2ccccc2)CCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid?
The InChIKey is HYCKTBCLDPQTAF-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-12(2)14(15(19)20)18-16(21)17(10-7-11-17)13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,18,21)(H,19,20)/t12?,14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid?
(2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid is sourced from PubChem (CID 61173965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).