[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate

C21H34N2O4 — CID 11610561

IUPAC[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CNC(=O)[C@@H](N)CO
InChIInChI=1S/C21H34N2O4/c1-13(2)15-8-7-9-16(14(3)4)19(15)27-18(25)10-21(5,6)12-23-20(26)17(22)11-24/h7-9,13-14,17,24H,10-12,22H2,1-6H3,(H,23,26)/t17-/m0/s1
InChIKeyKIWORCNBVONOJD-KRWDZBQOSA-N
MW378.51 g/mol
LogP2.69
Rot. Bonds9

About [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate

[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate (PubChem CID 11610561) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate
PubChem CID11610561
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CNC(=O)[C@@H](N)CO
InChIInChI=1S/C21H34N2O4/c1-13(2)15-8-7-9-16(14(3)4)19(15)27-18(25)10-21(5,6)12-23-20(26)17(22)11-24/h7-9,13-14,17,24H,10-12,22H2,1-6H3,(H,23,26)/t17-/m0/s1
InChIKeyKIWORCNBVONOJD-KRWDZBQOSA-N
XLogP2.69
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate with MolForge

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Related Compounds

(3S)-3-amino-4-[[4-[2,6-di(propan-2-yl)phenoxy]-2,2-dimethyl-4-oxobutyl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 68538718
[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-aminoheptanoyl]amino]-3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
CID 91148601
[2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate
CID 68535895
[2,6-di(propan-2-yl)phenyl] 2-[1-[[[(2S)-2-amino-3-hydroxypropanoyl]amino]methyl]cyclohexyl]acetate;2,2,2-trifluoroacetic acid
CID 157303755
[2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate
CID 68538649
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68534032
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
CID 71533847
[2,6-di(propan-2-yl)phenyl] N-(2-amino-2-phenylethyl)carbamate
CID 15675184
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
[2-propan-2-yl-6-(3-propan-2-yl-7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-2-yl)phenyl] 3,3-dimethylbutanoate
CID 140980018

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate (CID 11610561) is [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate is CC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CNC(=O)[C@@H](N)CO.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate?
The InChIKey is KIWORCNBVONOJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-13(2)15-8-7-9-16(14(3)4)19(15)27-18(25)10-21(5,6)12-23-20(26)17(22)11-24/h7-9,13-14,17,24H,10-12,22H2,1-6H3,(H,23,26)/t17-/m0/s1.
What are the key properties of [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate?
[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate has a molecular weight of 378.51 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 11610561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).