butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate

C18H27NO4 — CID 20836709

IUPACbutyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(C)C
InChIInChI=1S/C18H27NO4/c1-4-5-11-22-17(20)16(12-15-9-7-6-8-10-15)19-18(21)23-13-14(2)3/h6-10,14,16H,4-5,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyPNBSBNYLPVIMHT-INIZCTEOSA-N
MW321.42 g/mol
LogP3.32
Rot. Bonds9

About butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate

butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate (PubChem CID 20836709) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
PubChem CID20836709
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebutyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(C)C
InChIInChI=1S/C18H27NO4/c1-4-5-11-22-17(20)16(12-15-9-7-6-8-10-15)19-18(21)23-13-14(2)3/h6-10,14,16H,4-5,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyPNBSBNYLPVIMHT-INIZCTEOSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
2-methylpropyl N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142588377
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate (CID 20836709) is butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate is CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(C)C.
What is the InChIKey of butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is PNBSBNYLPVIMHT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-5-11-22-17(20)16(12-15-9-7-6-8-10-15)19-18(21)23-13-14(2)3/h6-10,14,16H,4-5,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1.
What are the key properties of butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 321.42 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 20836709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).