methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate

C18H27N3O4 — CID 5469457

IUPACmethyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCCN(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC)C(C)C)c1ccccc1
InChIInChI=1S/C18H27N3O4/c1-6-21(14-10-8-7-9-11-14)18(24)20-15(12(2)3)16(22)19-13(4)17(23)25-5/h7-13,15H,6H2,1-5H3,(H,19,22)(H,20,24)/t13-,15-/m0/s1
InChIKeyMFBPWFJTYVWCOR-ZFWWWQNUSA-N
MW349.43 g/mol
LogP1.92
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate (PubChem CID 5469457) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate
PubChem CID5469457
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCCN(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC)C(C)C)c1ccccc1
InChIInChI=1S/C18H27N3O4/c1-6-21(14-10-8-7-9-11-14)18(24)20-15(12(2)3)16(22)19-13(4)17(23)25-5/h7-13,15H,6H2,1-5H3,(H,19,22)(H,20,24)/t13-,15-/m0/s1
InChIKeyMFBPWFJTYVWCOR-ZFWWWQNUSA-N
XLogP1.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate (CID 5469457) is methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate is CCN(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OC)C(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate?
The InChIKey is MFBPWFJTYVWCOR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-6-21(14-10-8-7-9-11-14)18(24)20-15(12(2)3)16(22)19-13(4)17(23)25-5/h7-13,15H,6H2,1-5H3,(H,19,22)(H,20,24)/t13-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate has a molecular weight of 349.43 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 5469457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).