(3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

C21H26N2O3 — CID 122120862

IUPAC(3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)C(C)N1C[C@@H](C)[C@H](C(=O)O)C1)c1ccc2ccccc2c1
InChIInChI=1S/C21H26N2O3/c1-13-11-23(12-19(13)21(25)26)15(3)20(24)22-14(2)17-9-8-16-6-4-5-7-18(16)10-17/h4-10,13-15,19H,11-12H2,1-3H3,(H,22,24)(H,25,26)/t13-,14?,15?,19-/m1/s1
InChIKeyYNBUGMQLOUDNOV-BEFRKJEDSA-N
MW354.45 g/mol
LogP3.06
Rot. Bonds5

About (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 122120862) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID122120862
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)C(C)N1C[C@@H](C)[C@H](C(=O)O)C1)c1ccc2ccccc2c1
InChIInChI=1S/C21H26N2O3/c1-13-11-23(12-19(13)21(25)26)15(3)20(24)22-14(2)17-9-8-16-6-4-5-7-18(16)10-17/h4-10,13-15,19H,11-12H2,1-3H3,(H,22,24)(H,25,26)/t13-,14?,15?,19-/m1/s1
InChIKeyYNBUGMQLOUDNOV-BEFRKJEDSA-N
XLogP3.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-1-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 122120938
N-[(1R)-1-naphthalen-2-ylethyl]-2,2-diphenylacetamide
CID 7899729
2-(3-methylpiperidin-1-yl)-N-(1-phenylethyl)propanamide
CID 46800680
1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721431
2-(2,4-dioxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-N-(1-naphthalen-2-ylethyl)propanamide
CID 155958981
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
(3R)-3-methylsulfonyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolidine-1-carboxamide
CID 124727498
N-(1-naphthalen-2-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18143367
N-[(1S)-1-naphthalen-2-ylethyl]-2-[4,7,10-tris[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 102115111
2,2-dichloro-N-(1-naphthalen-2-ylethyl)cyclopropane-1-carboxamide
CID 78776325
2-(carbamoylamino)-3-methyl-N-(1-naphthalen-2-ylethyl)butanamide
CID 78776331
5-methyl-1-[1-oxo-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propan-2-yl]piperidine-3-carboxylic acid
CID 122121475

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (CID 122120862) is (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is CC(NC(=O)C(C)N1C[C@@H](C)[C@H](C(=O)O)C1)c1ccc2ccccc2c1.
What is the InChIKey of (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is YNBUGMQLOUDNOV-BEFRKJEDSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-11-23(12-19(13)21(25)26)15(3)20(24)22-14(2)17-9-8-16-6-4-5-7-18(16)10-17/h4-10,13-15,19H,11-12H2,1-3H3,(H,22,24)(H,25,26)/t13-,14?,15?,19-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[1-(1-naphthalen-2-ylethylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).