4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid

C16H21NO6 — CID 14560601

IUPAC4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(20)22-4)9-10-5-7-11(8-6-10)13(18)19/h5-8,12H,9H2,1-4H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyNHIHVKYCORPWEL-LBPRGKRZSA-N
MW323.35 g/mol
LogP1.99
Rot. Bonds5

About 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid

4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid (PubChem CID 14560601) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid
PubChem CID14560601
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(20)22-4)9-10-5-7-11(8-6-10)13(18)19/h5-8,12H,9H2,1-4H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyNHIHVKYCORPWEL-LBPRGKRZSA-N
XLogP1.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid (CID 14560601) is 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid is COC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid?
The InChIKey is NHIHVKYCORPWEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(20)22-4)9-10-5-7-11(8-6-10)13(18)19/h5-8,12H,9H2,1-4H3,(H,17,21)(H,18,19)/t12-/m0/s1.
What are the key properties of 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid?
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 14560601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).