(2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid

C16H21NO3 — CID 107144642

IUPAC(2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CC1c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-2-3-9-14(16(19)20)17-15(18)13-10-12(13)11-7-5-4-6-8-11/h4-8,12-14H,2-3,9-10H2,1H3,(H,17,18)(H,19,20)/t12?,13?,14-/m0/s1
InChIKeyNDWNIZGGQOJVHZ-RUXDESIVSA-N
MW275.35 g/mol
LogP2.55
Rot. Bonds7

About (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid

(2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid (PubChem CID 107144642) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid
PubChem CID107144642
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CC1c1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-2-3-9-14(16(19)20)17-15(18)13-10-12(13)11-7-5-4-6-8-11/h4-8,12-14H,2-3,9-10H2,1H3,(H,17,18)(H,19,20)/t12?,13?,14-/m0/s1
InChIKeyNDWNIZGGQOJVHZ-RUXDESIVSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4-hydroxy-2-[(2-phenylcyclopropanecarbonyl)amino]butanoic acid
CID 107823606
(1R)-N-[(2S)-1-amino-1-oxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 58155377
(2S)-2-[[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 129446041
(2S)-2-[[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 120615374
N-(4-bromobutan-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 83180682
2-phenyl-N-(4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 4072324
(2S)-2-[(2-ethoxycyclopropanecarbonyl)amino]hexanoic acid
CID 120614297
cis-(1S,2R)-N'-octanoyl-2-phenylcyclopropane-1-carbohydrazide
CID 2218274
(2R)-2-[(2-phenylcyclopropyl)carbamoylamino]pentanoic acid
CID 107566679
N-(hexan-2-ylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 5069125
2-[(2-methyloxolane-3-carbonyl)amino]hexanoic acid
CID 79750914
(1R)-2-phenyl-N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]cyclopropane-1-carboxamide
CID 58363591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid (CID 107144642) is (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)C1CC1c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid?
The InChIKey is NDWNIZGGQOJVHZ-RUXDESIVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-9-14(16(19)20)17-15(18)13-10-12(13)11-7-5-4-6-8-11/h4-8,12-14H,2-3,9-10H2,1H3,(H,17,18)(H,19,20)/t12?,13?,14-/m0/s1.
What are the key properties of (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid?
(2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-phenylcyclopropanecarbonyl)amino]hexanoic acid is sourced from PubChem (CID 107144642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).