2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid

C20H29NO6 — CID 2817625

IUPAC2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H29NO6/c1-13(2)10-16(21-19(25)27-20(3,4)5)18(24)26-12-15-8-6-14(7-9-15)11-17(22)23/h6-9,13,16H,10-12H2,1-5H3,(H,21,25)(H,22,23)/t16-/m0/s1
InChIKeyNCKUHDNRRBEILD-INIZCTEOSA-N
MW379.45 g/mol
LogP3.30
Rot. Bonds8

About 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid

2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid (PubChem CID 2817625) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
PubChem CID2817625
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H29NO6/c1-13(2)10-16(21-19(25)27-20(3,4)5)18(24)26-12-15-8-6-14(7-9-15)11-17(22)23/h6-9,13,16H,10-12H2,1-5H3,(H,21,25)(H,22,23)/t16-/m0/s1
InChIKeyNCKUHDNRRBEILD-INIZCTEOSA-N
XLogP3.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid (CID 2817625) is 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid?
The InChIKey is NCKUHDNRRBEILD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29NO6/c1-13(2)10-16(21-19(25)27-20(3,4)5)18(24)26-12-15-8-6-14(7-9-15)11-17(22)23/h6-9,13,16H,10-12H2,1-5H3,(H,21,25)(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid?
2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid has a molecular weight of 379.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 2817625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).