methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate

C19H25BrN2O5 — CID 154984691

IUPACmethyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)C(NC(=O)c1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C19H25BrN2O5/c1-27-19(26)15(11-23)21-18(25)16(12-5-3-2-4-6-12)22-17(24)13-7-9-14(20)10-8-13/h7-10,12,15-16,23H,2-6,11H2,1H3,(H,21,25)(H,22,24)/t15-,16?/m0/s1
InChIKeyLWPPNPGFLWGXBQ-VYRBHSGPSA-N
MW441.32 g/mol
LogP1.78
Rot. Bonds7

About methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate (PubChem CID 154984691) has the molecular formula C19H25BrN2O5 and a molecular weight of 441.32 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
PubChem CID154984691
Molecular FormulaC19H25BrN2O5
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC Namemethyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)C(NC(=O)c1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C19H25BrN2O5/c1-27-19(26)15(11-23)21-18(25)16(12-5-3-2-4-6-12)22-17(24)13-7-9-14(20)10-8-13/h7-10,12,15-16,23H,2-6,11H2,1H3,(H,21,25)(H,22,24)/t15-,16?/m0/s1
InChIKeyLWPPNPGFLWGXBQ-VYRBHSGPSA-N
XLogP1.78
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate (CID 154984691) is methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)C(NC(=O)c1ccc(Br)cc1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate?
The InChIKey is LWPPNPGFLWGXBQ-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H25BrN2O5/c1-27-19(26)15(11-23)21-18(25)16(12-5-3-2-4-6-12)22-17(24)13-7-9-14(20)10-8-13/h7-10,12,15-16,23H,2-6,11H2,1H3,(H,21,25)(H,22,24)/t15-,16?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate has a molecular weight of 441.32 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 154984691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).