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

C18H27N3O4 — CID 175796377

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C18H27N3O4/c1-11(2)15(17(23)20-12(3)18(24)25-4)21-16(22)14(19)10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10,19H2,1-4H3,(H,20,23)(H,21,22)/t12-,14-,15-/m0/s1
InChIKeyNGSHZYUOQKKZAE-QEJZJMRPSA-N
MW349.43 g/mol
LogP0.37
Rot. Bonds8

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

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate (PubChem CID 175796377) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
PubChem CID175796377
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C18H27N3O4/c1-11(2)15(17(23)20-12(3)18(24)25-4)21-16(22)14(19)10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10,19H2,1-4H3,(H,20,23)(H,21,22)/t12-,14-,15-/m0/s1
InChIKeyNGSHZYUOQKKZAE-QEJZJMRPSA-N
XLogP0.37
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 139658611
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 123994187
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
2-bromoethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
CID 70619244
diphenylphosphoryl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
CID 70142216
methyl (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]propanoate
CID 175796372
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate (CID 175796377) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate?
The InChIKey is NGSHZYUOQKKZAE-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-11(2)15(17(23)20-12(3)18(24)25-4)21-16(22)14(19)10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10,19H2,1-4H3,(H,20,23)(H,21,22)/t12-,14-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate has a molecular weight of 349.43 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 175796377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).