(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide

C17H27N3O — CID 61178548

IUPAC(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C17H27N3O/c1-3-13(2)16(18)17(21)19-15-8-6-7-14(11-15)12-20-9-4-5-10-20/h6-8,11,13,16H,3-5,9-10,12,18H2,1-2H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyXRHNVWNJFZUDON-BBRMVZONSA-N
MW289.42 g/mol
LogP2.59
Rot. Bonds6

About (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide

(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide (PubChem CID 61178548) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
PubChem CID61178548
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C17H27N3O/c1-3-13(2)16(18)17(21)19-15-8-6-7-14(11-15)12-20-9-4-5-10-20/h6-8,11,13,16H,3-5,9-10,12,18H2,1-2H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyXRHNVWNJFZUDON-BBRMVZONSA-N
XLogP2.59
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 61172469
2-amino-3-methyl-N-[3-(propan-2-yloxymethyl)phenyl]pentanamide
CID 119753959
(2S)-2-amino-3-(4-methoxyphenyl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131950206
(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide
CID 119872351
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
N-[3-[[(2S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
CID 61250751
2-(2-methoxyphenoxy)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 131930532
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
2-benzylsulfanyl-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 55778351
methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
CID 61179978
2-amino-3-methyl-N-[3-(methylcarbamoylamino)phenyl]pentanamide
CID 119702060
N-[3-[[(2-amino-3-methylpentanoyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 119741621

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide?
The IUPAC name of (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide (CID 61178548) is (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1cccc(CN2CCCC2)c1.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide?
The InChIKey is XRHNVWNJFZUDON-BBRMVZONSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-13(2)16(18)17(21)19-15-8-6-7-14(11-15)12-20-9-4-5-10-20/h6-8,11,13,16H,3-5,9-10,12,18H2,1-2H3,(H,19,21)/t13-,16-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide?
(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide has a molecular weight of 289.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide is sourced from PubChem (CID 61178548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).