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

C13H24N2O3 — CID 61203080

IUPAC(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C1CC1)N(C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-8(9-6-7-9)15(5)12(18)14-10(11(16)17)13(2,3)4/h8-10H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t8?,10-/m1/s1
InChIKeyDUDYMXMVSNXZQS-LHIURRSHSA-N
MW256.35 g/mol
LogP1.93
Rot. Bonds4

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

(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 61203080) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID61203080
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C1CC1)N(C)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-8(9-6-7-9)15(5)12(18)14-10(11(16)17)13(2,3)4/h8-10H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t8?,10-/m1/s1
InChIKeyDUDYMXMVSNXZQS-LHIURRSHSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 61202510
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61202887
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 61267138
(2R)-3,3-dimethyl-2-[[methyl(4-methylpentan-2-yl)carbamoyl]amino]butanoic acid
CID 113353206
(2R)-3,3-dimethyl-2-[[methyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 103927599
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81086122
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224
(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 46737712
(2R)-3,3-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
CID 113353161
(2R)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927983
3,3-dimethyl-2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61190624
(2R)-2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (CID 61203080) is (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is CC(C1CC1)N(C)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is DUDYMXMVSNXZQS-LHIURRSHSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8(9-6-7-9)15(5)12(18)14-10(11(16)17)13(2,3)4/h8-10H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t8?,10-/m1/s1.
What are the key properties of (2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.93, 4 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61203080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).