ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C19H28BrNO4 — CID 11327443

IUPACethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrNO4/c1-5-24-17(22)16(14-15-10-7-6-8-11-15)21(13-9-12-20)18(23)25-19(2,3)4/h6-8,10-11,16H,5,9,12-14H2,1-4H3/t16-/m0/s1
InChIKeyUAPGKKOIQCGTCJ-INIZCTEOSA-N
MW414.34 g/mol
LogP4.18
Rot. Bonds8

About ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 11327443) has the molecular formula C19H28BrNO4 and a molecular weight of 414.34 g/mol. Its IUPAC name is ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
PubChem CID11327443
Molecular FormulaC19H28BrNO4
Molecular Weight414.34 g/mol
Exact Mass413.12
IUPAC Nameethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrNO4/c1-5-24-17(22)16(14-15-10-7-6-8-11-15)21(13-9-12-20)18(23)25-19(2,3)4/h6-8,10-11,16H,5,9,12-14H2,1-4H3/t16-/m0/s1
InChIKeyUAPGKKOIQCGTCJ-INIZCTEOSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9798935
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
Acetyl-L-phenylalanine ethyl ester
CID 94229
3-Phenyl-1-propyl 1-(1,2-dioxo-3,3-dimethylpentyl)-2-piperidinecarboxylate
CID 9885875
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15516000
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-phenyl-propanoate
CID 15288273
Boc-L-phenylalanine methyl ester
CID 9882138
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
CID 5459717
2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
Boc-N-Me-Phe-OH
CID 7010602

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 11327443) is ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N(CCCBr)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
The InChIKey is UAPGKKOIQCGTCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28BrNO4/c1-5-24-17(22)16(14-15-10-7-6-8-11-15)21(13-9-12-20)18(23)25-19(2,3)4/h6-8,10-11,16H,5,9,12-14H2,1-4H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 414.34 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11327443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).