(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid

C18H26N2O3 — CID 92929044

IUPAC(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(CN2CCCC2)c1)C(=O)O
InChIInChI=1S/C18H26N2O3/c1-3-13(2)16(18(22)23)19-17(21)15-8-6-7-14(11-15)12-20-9-4-5-10-20/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,19,21)(H,22,23)/t13-,16-/m0/s1
InChIKeyXRNGPZVODUIJPL-BBRMVZONSA-N
MW318.42 g/mol
LogP2.51
Rot. Bonds7

About (2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid (PubChem CID 92929044) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
PubChem CID92929044
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(CN2CCCC2)c1)C(=O)O
InChIInChI=1S/C18H26N2O3/c1-3-13(2)16(18(22)23)19-17(21)15-8-6-7-14(11-15)12-20-9-4-5-10-20/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,19,21)(H,22,23)/t13-,16-/m0/s1
InChIKeyXRNGPZVODUIJPL-BBRMVZONSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
CID 82043303
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
N-propan-2-yl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 60560652
N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 95284180
(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
CID 119194008
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560678
2-[[3-(benzenesulfonamido)benzoyl]amino]-3-methylpentanoic acid
CID 119211489

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid (CID 92929044) is (2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cccc(CN2CCCC2)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid?
The InChIKey is XRNGPZVODUIJPL-BBRMVZONSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-13(2)16(18(22)23)19-17(21)15-8-6-7-14(11-15)12-20-9-4-5-10-20/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,19,21)(H,22,23)/t13-,16-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.51, 7 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-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 92929044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).