methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate

C15H21N3O4 — CID 70568445

IUPACmethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CN
InChIInChI=1S/C15H21N3O4/c1-10(17-13(19)9-16)14(20)18-12(15(21)22-2)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,16H2,1-2H3,(H,17,19)(H,18,20)/t10-,12-/m0/s1
InChIKeyKPDUJTZGBZYIKO-JQWIXIFHSA-N
MW307.35 g/mol
LogP-0.65
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 70568445) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
PubChem CID70568445
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CN
InChIInChI=1S/C15H21N3O4/c1-10(17-13(19)9-16)14(20)18-12(15(21)22-2)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,16H2,1-2H3,(H,17,19)(H,18,20)/t10-,12-/m0/s1
InChIKeyKPDUJTZGBZYIKO-JQWIXIFHSA-N
XLogP-0.65
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18485075
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 134824914
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18488298
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate (CID 70568445) is methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CN.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is KPDUJTZGBZYIKO-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10(17-13(19)9-16)14(20)18-12(15(21)22-2)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,16H2,1-2H3,(H,17,19)(H,18,20)/t10-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 307.35 g/mol, XLogP of -0.65, 7 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-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 70568445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).