(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

C16H24N2O5 — CID 122099863

IUPAC(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1cc(OC)cc(OC)c1)C(=O)O
InChIInChI=1S/C16H24N2O5/c1-5-10(2)15(16(20)21)17-9-14(19)18-11-6-12(22-3)8-13(7-11)23-4/h6-8,10,15,17H,5,9H2,1-4H3,(H,18,19)(H,20,21)/t10-,15-/m0/s1
InChIKeyDLFNTBHTLOVITD-BONVTDFDSA-N
MW324.38 g/mol
LogP1.73
Rot. Bonds9

About (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099863) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099863
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1cc(OC)cc(OC)c1)C(=O)O
InChIInChI=1S/C16H24N2O5/c1-5-10(2)15(16(20)21)17-9-14(19)18-11-6-12(22-3)8-13(7-11)23-4/h6-8,10,15,17H,5,9H2,1-4H3,(H,18,19)(H,20,21)/t10-,15-/m0/s1
InChIKeyDLFNTBHTLOVITD-BONVTDFDSA-N
XLogP1.73
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468312
(2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099951
(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099769
(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099897
N-(3-methoxyphenyl)-2-(3-methylpentan-2-ylamino)acetamide
CID 61463325
(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
CID 122099830
2-(butan-2-ylamino)-N-(3-methoxyphenyl)acetamide
CID 43179380
2-anilino-N-(3,5-dimethoxyphenyl)acetamide
CID 51178238
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099823
(2S,3S)-2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099900
2-(tert-butylamino)-N-(3,5-dimethoxyphenyl)acetamide
CID 27150052
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099863) is (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)Nc1cc(OC)cc(OC)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is DLFNTBHTLOVITD-BONVTDFDSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-5-10(2)15(16(20)21)17-9-14(19)18-11-6-12(22-3)8-13(7-11)23-4/h6-8,10,15,17H,5,9H2,1-4H3,(H,18,19)(H,20,21)/t10-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 324.38 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).