(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid

C12H22N2O3 — CID 61202510

IUPAC(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)C(C)C1CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-7(2)10(11(15)16)13-12(17)14(4)8(3)9-5-6-9/h7-10H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8?,10-/m0/s1
InChIKeyAMYKFMQCDQFUNS-HTLJXXAVSA-N
MW242.32 g/mol
LogP1.54
Rot. Bonds5

About (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 61202510) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID61202510
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)C(C)C1CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-7(2)10(11(15)16)13-12(17)14(4)8(3)9-5-6-9/h7-10H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8?,10-/m0/s1
InChIKeyAMYKFMQCDQFUNS-HTLJXXAVSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61203080
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61202887
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81086122
(2R)-3-methyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]butanoic acid
CID 79009702
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 61267138
3-methyl-2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61189781
(2R)-3-methyl-2-[[methyl(oxan-4-yl)carbamoyl]amino]butanoic acid
CID 79010218
(2S)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838520
(2S)-3-methyl-2-[[methyl(oxolan-3-yl)carbamoyl]amino]butanoic acid
CID 82742598
1-(1-cyclopropylethyl)-1-methyl-3-propylurea
CID 115577776
(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167930
2-[1-cyclopropylethyl(methyl)amino]-3-methylbutanoic acid
CID 43569337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid (CID 61202510) is (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N(C)C(C)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is AMYKFMQCDQFUNS-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7(2)10(11(15)16)13-12(17)14(4)8(3)9-5-6-9/h7-10H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 61202510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).