methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate

C19H29N3O4 — CID 175796372

IUPACmethyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C19H29N3O4/c1-12(2)16(17(23)21-13(3)19(25)26-5)22(4)18(24)15(20)11-14-9-7-6-8-10-14/h6-10,12-13,15-16H,11,20H2,1-5H3,(H,21,23)/t13-,15+,16-/m0/s1
InChIKeyDBUDXGOZDMGDMV-IMJJTQAJSA-N
MW363.46 g/mol
LogP0.72
Rot. Bonds8

About methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate (PubChem CID 175796372) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate
PubChem CID175796372
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C19H29N3O4/c1-12(2)16(17(23)21-13(3)19(25)26-5)22(4)18(24)15(20)11-14-9-7-6-8-10-14/h6-10,12-13,15-16H,11,20H2,1-5H3,(H,21,23)/t13-,15+,16-/m0/s1
InChIKeyDBUDXGOZDMGDMV-IMJJTQAJSA-N
XLogP0.72
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 25264343
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid
CID 86751008
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
(2R)-2-amino-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-phenylpropanamide
CID 78985588
methyl 3-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-2-methylpropanoate
CID 61163621
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
(2R)-2-amino-N-(1-cyclopropylethyl)-N-methyl-3-phenylpropanamide
CID 78985501
(2R)-2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-phenylpropanamide
CID 78985610
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
CID 70619244
(2S)-2-amino-N-[1-(diethylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 61153941

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate (CID 175796372) is methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate?
The InChIKey is DBUDXGOZDMGDMV-IMJJTQAJSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(2)16(17(23)21-13(3)19(25)26-5)22(4)18(24)15(20)11-14-9-7-6-8-10-14/h6-10,12-13,15-16H,11,20H2,1-5H3,(H,21,23)/t13-,15+,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate has a molecular weight of 363.46 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 175796372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).