(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

C17H26N2O3 — CID 122099909

IUPAC(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCCc1cccc(C)c1NC(=O)CN[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C17H26N2O3/c1-5-11(3)16(17(21)22)18-10-14(20)19-15-12(4)8-7-9-13(15)6-2/h7-9,11,16,18H,5-6,10H2,1-4H3,(H,19,20)(H,21,22)/t11-,16-/m0/s1
InChIKeyMUXMGHULYABUFV-ZBEGNZNMSA-N
MW306.41 g/mol
LogP2.58
Rot. Bonds8

About (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099909) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099909
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCCc1cccc(C)c1NC(=O)CN[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C17H26N2O3/c1-5-11(3)16(17(21)22)18-10-14(20)19-15-12(4)8-7-9-13(15)6-2/h7-9,11,16,18H,5-6,10H2,1-4H3,(H,19,20)(H,21,22)/t11-,16-/m0/s1
InChIKeyMUXMGHULYABUFV-ZBEGNZNMSA-N
XLogP2.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468395
(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 28508827
2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-2-phenylacetamide
CID 138015522
2-(butan-2-ylamino)-N-(2,6-dimethylphenyl)acetamide
CID 21430532
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099900
(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099769
2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9001281
N-(2,6-dimethylphenyl)-2-(2-ethyl-6-methylanilino)acetamide
CID 33004349
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001
(2S,3S)-2-[[2-(2-iodoanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099851
(2R)-4-(2-ethyl-6-methylanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7591665

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099909) is (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is CCc1cccc(C)c1NC(=O)CN[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is MUXMGHULYABUFV-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-11(3)16(17(21)22)18-10-14(20)19-15-12(4)8-7-9-13(15)6-2/h7-9,11,16,18H,5-6,10H2,1-4H3,(H,19,20)(H,21,22)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).