(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid

C16H21NO6 — CID 119194080

IUPAC(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(OCC(=O)OC)c1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-4-10(2)14(16(20)21)17-15(19)11-6-5-7-12(8-11)23-9-13(18)22-3/h5-8,10,14H,4,9H2,1-3H3,(H,17,19)(H,20,21)/t10-,14-/m0/s1
InChIKeyCTBQASDHBJYKRW-HZMBPMFUSA-N
MW323.35 g/mol
LogP1.47
Rot. Bonds8

About (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid (PubChem CID 119194080) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid
PubChem CID119194080
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cccc(OCC(=O)OC)c1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-4-10(2)14(16(20)21)17-15(19)11-6-5-7-12(8-11)23-9-13(18)22-3/h5-8,10,14H,4,9H2,1-3H3,(H,17,19)(H,20,21)/t10-,14-/m0/s1
InChIKeyCTBQASDHBJYKRW-HZMBPMFUSA-N
XLogP1.47
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
3-ethoxy-N-[(2S,3R)-3-methylpentan-2-yl]benzamide
CID 91023998
(2S)-3-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]butanoic acid
CID 61136776
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
methyl 2-[3-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethylcarbamoyl]phenoxy]acetate
CID 55881567
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-phenoxybenzamide
CID 78773277
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid (CID 119194080) is (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cccc(OCC(=O)OC)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is CTBQASDHBJYKRW-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-10(2)14(16(20)21)17-15(19)11-6-5-7-12(8-11)23-9-13(18)22-3/h5-8,10,14H,4,9H2,1-3H3,(H,17,19)(H,20,21)/t10-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).