methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate

C21H26N2O4 — CID 90338257

IUPACmethyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate
SMILESCOC(=O)[C@@H](C)C[C@@H](N)Cc1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O4/c1-15(20(24)26-2)12-18(22)13-16-8-10-19(11-9-16)23-21(25)27-14-17-6-4-3-5-7-17/h3-11,15,18H,12-14,22H2,1-2H3,(H,23,25)/t15-,18+/m0/s1
InChIKeyVRCNXWVFZFCOBF-MAUKXSAKSA-N
MW370.45 g/mol
LogP3.50
Rot. Bonds8

About methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate

methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate (PubChem CID 90338257) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate
PubChem CID90338257
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate
SMILESCOC(=O)[C@@H](C)C[C@@H](N)Cc1ccc(NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O4/c1-15(20(24)26-2)12-18(22)13-16-8-10-19(11-9-16)23-21(25)27-14-17-6-4-3-5-7-17/h3-11,15,18H,12-14,22H2,1-2H3,(H,23,25)/t15-,18+/m0/s1
InChIKeyVRCNXWVFZFCOBF-MAUKXSAKSA-N
XLogP3.50
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
methyl 2-methyl-3-phenylpropanoate
CID 11105919
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 70899415
benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate
CID 22403841
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
prop-2-enyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 59197617
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate?
The IUPAC name of methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate (CID 90338257) is methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate.
What is the SMILES notation for methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate?
The canonical SMILES for methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate is COC(=O)[C@@H](C)C[C@@H](N)Cc1ccc(NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate?
The InChIKey is VRCNXWVFZFCOBF-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15(20(24)26-2)12-18(22)13-16-8-10-19(11-9-16)23-21(25)27-14-17-6-4-3-5-7-17/h3-11,15,18H,12-14,22H2,1-2H3,(H,23,25)/t15-,18+/m0/s1.
What are the key properties of methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate?
methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate has a molecular weight of 370.45 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-amino-2-methyl-5-[4-(phenylmethoxycarbonylamino)phenyl]pentanoate is sourced from PubChem (CID 90338257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).