(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid

C12H21NO3 — CID 106703216

IUPAC(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CC1(C)C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-7(2)9(11(15)16)13-10(14)8-6-12(8,3)4/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)/t7-,8?,9-/m0/s1
InChIKeyNCJIJKBRZCXPIL-SMOXQLQSSA-N
MW227.30 g/mol
LogP1.65
Rot. Bonds5

About (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid (PubChem CID 106703216) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid
PubChem CID106703216
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CC1(C)C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-7(2)9(11(15)16)13-10(14)8-6-12(8,3)4/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)/t7-,8?,9-/m0/s1
InChIKeyNCJIJKBRZCXPIL-SMOXQLQSSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylbutanoic acid
CID 107000447
3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid
CID 119211845
cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065140
(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 114226158
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
3-methyl-2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115909831
N-(1-amino-3-methyl-1-oxopentan-2-yl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78790829
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
3-methyl-2-[(2-methylcyclopentanecarbonyl)amino]pentanoic acid
CID 107175072
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
(2S,3S)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 66010236

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid (CID 106703216) is (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C1CC1(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid?
The InChIKey is NCJIJKBRZCXPIL-SMOXQLQSSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-7(2)9(11(15)16)13-10(14)8-6-12(8,3)4/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)/t7-,8?,9-/m0/s1.
What are the key properties of (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 106703216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).