(2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid

C18H29N3O3 — CID 122100333

IUPAC(2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NCC(c1ccccc1)N(C)C)C(=O)O
InChIInChI=1S/C18H29N3O3/c1-5-13(2)17(18(23)24)20-12-16(22)19-11-15(21(3)4)14-9-7-6-8-10-14/h6-10,13,15,17,20H,5,11-12H2,1-4H3,(H,19,22)(H,23,24)/t13-,15?,17-/m0/s1
InChIKeyURQHIWFGOTZGTH-YRFPZCSCSA-N
MW335.45 g/mol
LogP1.49
Rot. Bonds10

About (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122100333) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122100333
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NCC(c1ccccc1)N(C)C)C(=O)O
InChIInChI=1S/C18H29N3O3/c1-5-13(2)17(18(23)24)20-12-16(22)19-11-15(21(3)4)14-9-7-6-8-10-14/h6-10,13,15,17,20H,5,11-12H2,1-4H3,(H,19,22)(H,23,24)/t13-,15?,17-/m0/s1
InChIKeyURQHIWFGOTZGTH-YRFPZCSCSA-N
XLogP1.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-(benzhydrylamino)-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 112799826
N-[2-(dimethylamino)-2-phenylethyl]-2-(propylamino)acetamide
CID 60687431
N-[(2S,3S)-1-[[2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55936274
2-amino-N-[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]acetamide
CID 61251719
benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 40607644
ethyl 4-[[2-(dimethylamino)-2-phenylethyl]amino]-4-oxobutanoate
CID 60638012
4-amino-N-[2-(dimethylamino)-2-phenylethyl]pentanamide;dihydrochloride
CID 120564173
4-amino-N-[2-(dimethylamino)-2-phenylethyl]-3-methylbutanamide
CID 81087504
3-[[2-(butan-2-ylamino)acetyl]amino]-2-phenylpropanoic acid
CID 62884693
N-[2-(dimethylamino)-2-phenylethyl]-2-(2-ethoxyphenoxy)acetamide
CID 42893424
(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099946
(2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid
CID 122100003

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122100333) is (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)NCC(c1ccccc1)N(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is URQHIWFGOTZGTH-YRFPZCSCSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-5-13(2)17(18(23)24)20-12-16(22)19-11-15(21(3)4)14-9-7-6-8-10-14/h6-10,13,15,17,20H,5,11-12H2,1-4H3,(H,19,22)(H,23,24)/t13-,15?,17-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 335.45 g/mol, XLogP of 1.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122100333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).