cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H21NO5 — CID 122065140

IUPACcis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)C(=O)O
InChIInChI=1S/C13H21NO5/c1-5-6(2)9(12(18)19)14-10(15)7-8(11(16)17)13(7,3)4/h6-9H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t6-,7-,8+,9-/m0/s1
InChIKeyNSBVUTCDGFDBLV-MAUMQABQSA-N
MW271.31 g/mol
LogP0.96
Rot. Bonds6

About cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065140) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065140
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namecis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)C(=O)O
InChIInChI=1S/C13H21NO5/c1-5-6(2)9(12(18)19)14-10(15)7-8(11(16)17)13(7,3)4/h6-9H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t6-,7-,8+,9-/m0/s1
InChIKeyNSBVUTCDGFDBLV-MAUMQABQSA-N
XLogP0.96
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-3-methylpentanoic acid
CID 106703216
2,2-dimethyl-3-(pent-1-yn-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106223882
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
3-methyl-2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115909831
(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
CID 63044886
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
(2S,3S)-2-[(3,3-difluorocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 114226158
(2S,3S)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 66010236
3-methyl-2-(spiro[2.4]heptane-2-carbonylamino)pentanoic acid
CID 119211845
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
2-(2-aminobutanoylamino)-3-methylpentanoic acid
CID 3625226

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065140) is cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is NSBVUTCDGFDBLV-MAUMQABQSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-6(2)9(12(18)19)14-10(15)7-8(11(16)17)13(7,3)4/h6-9H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t6-,7-,8+,9-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(1S,2S)-1-carboxy-2-methylbutyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).