(2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid

C19H30N2O3 — CID 122100003

IUPAC(2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NCCc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C19H30N2O3/c1-5-14(4)18(19(23)24)21-12-17(22)20-11-10-15-6-8-16(9-7-15)13(2)3/h6-9,13-14,18,21H,5,10-12H2,1-4H3,(H,20,22)(H,23,24)/t14-,18-/m0/s1
InChIKeyNVFPIIJXAPTPIC-KSSFIOAISA-N
MW334.46 g/mol
LogP2.56
Rot. Bonds10

About (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid (PubChem CID 122100003) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid
PubChem CID122100003
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NCCc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C19H30N2O3/c1-5-14(4)18(19(23)24)21-12-17(22)20-11-10-15-6-8-16(9-7-15)13(2)3/h6-9,13-14,18,21H,5,10-12H2,1-4H3,(H,20,22)(H,23,24)/t14-,18-/m0/s1
InChIKeyNVFPIIJXAPTPIC-KSSFIOAISA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid with MolForge

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Related Compounds

N-[2-(4-ethylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158289
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100106
N-[2-(4-chlorophenyl)ethyl]-2-(4-propan-2-ylanilino)acetamide
CID 109002953
2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8688787
3-acetamido-N-[2-(4-propan-2-ylphenyl)ethyl]propanamide
CID 47098552
4-hydroxy-N-[2-(4-propan-2-ylphenyl)ethyl]butanamide
CID 94689915
(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099946
(2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100333
2-[2-(4-propan-2-ylphenyl)ethylamino]pentanoic acid
CID 122039825
(2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100152
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(2-phenylethyl)acetamide
CID 18137513
2-(4-fluorophenoxy)-N-[2-(4-propan-2-ylphenyl)ethyl]butanamide
CID 46771830

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid (CID 122100003) is (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid is CC[C@H](C)[C@H](NCC(=O)NCCc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid?
The InChIKey is NVFPIIJXAPTPIC-KSSFIOAISA-N. The full InChI is InChI=1S/C19H30N2O3/c1-5-14(4)18(19(23)24)21-12-17(22)20-11-10-15-6-8-16(9-7-15)13(2)3/h6-9,13-14,18,21H,5,10-12H2,1-4H3,(H,20,22)(H,23,24)/t14-,18-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid has a molecular weight of 334.46 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid is sourced from PubChem (CID 122100003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).