(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid

C14H27N3O3 — CID 63275285

IUPAC(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)CC1CCN(C)C1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-5-10(2)12(13(18)19)15-14(20)17(4)9-11-6-7-16(3)8-11/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)/t10-,11?,12-/m0/s1
InChIKeyXMLQBFMFSBBHNA-PRWSFJOGSA-N
MW285.39 g/mol
LogP1.08
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid (PubChem CID 63275285) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
PubChem CID63275285
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)CC1CCN(C)C1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-5-10(2)12(13(18)19)15-14(20)17(4)9-11-6-7-16(3)8-11/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)/t10-,11?,12-/m0/s1
InChIKeyXMLQBFMFSBBHNA-PRWSFJOGSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275109
(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 62854240
(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 63274978
(2R)-5-amino-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107830868
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid
CID 115186041
3-[[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]methyl]pentanoic acid
CID 81069894
(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid
CID 107146078
(2R)-4-methyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63234972
(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 107827740
3-[(4-ethylcyclohexyl)methyl]-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 75369748
2-cyclopropyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]acetic acid
CID 63235139
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196193

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid (CID 63275285) is (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)N(C)CC1CCN(C)C1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid?
The InChIKey is XMLQBFMFSBBHNA-PRWSFJOGSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-5-10(2)12(13(18)19)15-14(20)17(4)9-11-6-7-16(3)8-11/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)/t10-,11?,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 63275285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).