benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate

C20H24N2O4 — CID 130394596

IUPACbenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O4/c1-14(21)19(23)22-18(12-15-8-10-17(25-2)11-9-15)20(24)26-13-16-6-4-3-5-7-16/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyIRFCZHODAGFYQF-KSSFIOAISA-N
MW356.42 g/mol
LogP1.81
Rot. Bonds8

About benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate

benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 130394596) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID130394596
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namebenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)N)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O4/c1-14(21)19(23)22-18(12-15-8-10-17(25-2)11-9-15)20(24)26-13-16-6-4-3-5-7-16/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,23)/t14-,18-/m0/s1
InChIKeyIRFCZHODAGFYQF-KSSFIOAISA-N
XLogP1.81
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 130394596) is benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc(C[C@H](NC(=O)[C@H](C)N)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is IRFCZHODAGFYQF-KSSFIOAISA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14(21)19(23)22-18(12-15-8-10-17(25-2)11-9-15)20(24)26-13-16-6-4-3-5-7-16/h3-11,14,18H,12-13,21H2,1-2H3,(H,22,23)/t14-,18-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate?
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 356.42 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 130394596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).