(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid

C19H28N2O5 — CID 120695779

IUPAC(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1ccccc1C(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-12(2)9-15(19(24)25)21-18(23)11-20-17(22)10-13(3)14-7-5-6-8-16(14)26-4/h5-8,12-13,15H,9-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t13?,15-/m0/s1
InChIKeyNAQACDYUPCQXOM-WUJWULDRSA-N
MW364.44 g/mol
LogP1.92
Rot. Bonds10

About (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695779) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695779
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1ccccc1C(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-12(2)9-15(19(24)25)21-18(23)11-20-17(22)10-13(3)14-7-5-6-8-16(14)26-4/h5-8,12-13,15H,9-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t13?,15-/m0/s1
InChIKeyNAQACDYUPCQXOM-WUJWULDRSA-N
XLogP1.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

N-(2-aminoethyl)-3-(2-methoxyphenyl)butanamide
CID 119382744
(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695191
(2R)-2-[3-(2-methoxyphenyl)butanoylamino]-2-phenylacetic acid
CID 119367831
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-2-[[2-[[2-(2-ethoxyphenyl)-2,2-difluoroacetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695347
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
CID 98851400
2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]-4-methylpentanoic acid
CID 129246167
(2S)-2-[[2-[[2-(difluoromethoxy)-3-methoxybenzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695489
N-(3-aminobutyl)-3-(2-methoxyphenyl)butanamide;hydrochloride
CID 119495811
5-[[3-(2-methoxyphenyl)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245970
(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid (CID 120695779) is (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid is COc1ccccc1C(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is NAQACDYUPCQXOM-WUJWULDRSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-12(2)9-15(19(24)25)21-18(23)11-20-17(22)10-13(3)14-7-5-6-8-16(14)26-4/h5-8,12-13,15H,9-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 364.44 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(2-methoxyphenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).