(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

C14H27N3O3 — CID 79315825

IUPAC(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCCN1CCCC1CN(C)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H27N3O3/c1-5-17-8-6-7-11(17)9-16(4)14(20)15-12(10(2)3)13(18)19/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)/t11?,12-/m1/s1
InChIKeySRQHFTZEQKNEEC-PIJUOVFKSA-N
MW285.39 g/mol
LogP1.22
Rot. Bonds6

About (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid

(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (PubChem CID 79315825) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
PubChem CID79315825
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
SMILESCCN1CCCC1CN(C)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H27N3O3/c1-5-17-8-6-7-11(17)9-16(4)14(20)15-12(10(2)3)13(18)19/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)/t11?,12-/m1/s1
InChIKeySRQHFTZEQKNEEC-PIJUOVFKSA-N
XLogP1.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 79315110
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 79311789
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
CID 79315607
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 79312017
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 79315116
(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107828305
4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107840410
2-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpropanamide
CID 107905439
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyrrolidine-1-carboxamide
CID 113248160
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]propanamide
CID 79314990
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 79312453

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid (CID 79315825) is (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is CCN1CCCC1CN(C)C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is SRQHFTZEQKNEEC-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-5-17-8-6-7-11(17)9-16(4)14(20)15-12(10(2)3)13(18)19/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79315825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).