(5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid

C22H34N2O6 — CID 168878134

IUPAC(5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)CC(C)(N)C(=O)O
InChIInChI=1S/C22H34N2O6/c1-20(2,3)29-15-10-8-14(9-11-15)12-16(24-19(28)30-21(4,5)6)17(25)13-22(7,23)18(26)27/h8-11,16H,12-13,23H2,1-7H3,(H,24,28)(H,26,27)/t16-,22?/m0/s1
InChIKeyIUJVMWSYNBTYFX-CISYCMJJSA-N
MW422.52 g/mol
LogP3.06
Rot. Bonds8

About (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid

(5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid (PubChem CID 168878134) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid
PubChem CID168878134
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name(5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)CC(C)(N)C(=O)O
InChIInChI=1S/C22H34N2O6/c1-20(2,3)29-15-10-8-14(9-11-15)12-16(24-19(28)30-21(4,5)6)17(25)13-22(7,23)18(26)27/h8-11,16H,12-13,23H2,1-7H3,(H,24,28)(H,26,27)/t16-,22?/m0/s1
InChIKeyIUJVMWSYNBTYFX-CISYCMJJSA-N
XLogP3.06
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
CID 53449531
methyl 2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
CID 175897741
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91156826
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid?
The IUPAC name of (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid (CID 168878134) is (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid.
What is the SMILES notation for (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid?
The canonical SMILES for (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)CC(C)(N)C(=O)O.
What is the InChIKey of (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid?
The InChIKey is IUJVMWSYNBTYFX-CISYCMJJSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-20(2,3)29-15-10-8-14(9-11-15)12-16(24-19(28)30-21(4,5)6)17(25)13-22(7,23)18(26)27/h8-11,16H,12-13,23H2,1-7H3,(H,24,28)(H,26,27)/t16-,22?/m0/s1.
What are the key properties of (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid?
(5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid has a molecular weight of 422.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoic acid is sourced from PubChem (CID 168878134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).