(2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid

C19H28N2O3 — CID 122100128

IUPAC(2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)N(Cc1ccc(C)cc1)C1CC1)C(=O)O
InChIInChI=1S/C19H28N2O3/c1-4-14(3)18(19(23)24)20-11-17(22)21(16-9-10-16)12-15-7-5-13(2)6-8-15/h5-8,14,16,18,20H,4,9-12H2,1-3H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyDOTZRPTVWGRPPT-KSSFIOAISA-N
MW332.44 g/mol
LogP2.57
Rot. Bonds9

About (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122100128) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122100128
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)N(Cc1ccc(C)cc1)C1CC1)C(=O)O
InChIInChI=1S/C19H28N2O3/c1-4-14(3)18(19(23)24)20-11-17(22)21(16-9-10-16)12-15-7-5-13(2)6-8-15/h5-8,14,16,18,20H,4,9-12H2,1-3H3,(H,23,24)/t14-,18-/m0/s1
InChIKeyDOTZRPTVWGRPPT-KSSFIOAISA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(butan-2-ylamino)-N-cyclopropylacetamide
CID 54925148
2-[[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468491
N-cyclopropyl-2-(propan-2-ylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 54869747
(2S)-2-amino-N-cyclopropyl-N-[(4-methylphenyl)methyl]propanamide
CID 66568238
(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099933
4-tert-butyl-N-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 46592100
(2S)-N-cyclopropyl-2-methyl-3-(methylamino)-N-[(4-methylphenyl)methyl]propanamide
CID 97157102
N-cyclopropyl-2-(methylamino)-N-[(4-propan-2-ylphenyl)methyl]acetamide;hydrochloride
CID 119693001
N-cyclopropyl-2-[(4-fluorophenyl)methylcarbamoylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 33036704
N-benzyl-2-[1-(2-chlorophenyl)ethylamino]-N-cyclopropylacetamide
CID 78896142
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)acetamide
CID 78814100
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(methylamino)acetamide
CID 60686602

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122100128) is (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)N(Cc1ccc(C)cc1)C1CC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is DOTZRPTVWGRPPT-KSSFIOAISA-N. The full InChI is InChI=1S/C19H28N2O3/c1-4-14(3)18(19(23)24)20-11-17(22)21(16-9-10-16)12-15-7-5-13(2)6-8-15/h5-8,14,16,18,20H,4,9-12H2,1-3H3,(H,23,24)/t14-,18-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 332.44 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122100128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).