2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid

C12H22N2O3 — CID 63954013

IUPAC2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC1CC1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-4-14(7-9-5-6-9)12(17)13-10(8(2)3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyLDIOOJQEHUNQQQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.54
Rot. Bonds6

About 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid

2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 63954013) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID63954013
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC1CC1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H22N2O3/c1-4-14(7-9-5-6-9)12(17)13-10(8(2)3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyLDIOOJQEHUNQQQ-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63955055
(2R)-4-amino-2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 114005659
(2S)-2-[[ethyl(2-ethylbutyl)carbamoyl]amino]-3-methylbutanoic acid
CID 61438075
(2R)-2-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-3-methylbutanoic acid
CID 79010051
2-[[[2-(dimethylamino)-2-oxoethyl]-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 61449918
(2R)-2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pentanoic acid
CID 107567865
(2R)-2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009643
(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010087
(2S)-2-[[ethyl(piperidin-4-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 61408461
(2S)-2-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64520008
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
2-[[cyclobutylmethyl(ethyl)carbamoyl]amino]pent-4-enoic acid
CID 107400107

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid (CID 63954013) is 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid is CCN(CC1CC1)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is LDIOOJQEHUNQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-14(7-9-5-6-9)12(17)13-10(8(2)3)11(15)16/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid?
2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 63954013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).