methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid

C19H29N3O7 — CID 131713324

IUPACmethyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)O.COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H13NO2.C9H16N2O5/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;1-9(2,3)16-8(15)11-4-6(12)10-5-7(13)14/h2-6,9H,7,11H2,1H3;4-5H2,1-3H3,(H,10,12)(H,11,15)(H,13,14)/t9-;/m0./s1
InChIKeyGWZGFMWSEYFVBB-FVGYRXGTSA-N
MW411.46 g/mol
LogP0.44
Rot. Bonds7

About methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid

methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid (PubChem CID 131713324) has the molecular formula C19H29N3O7 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid
PubChem CID131713324
Molecular FormulaC19H29N3O7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Namemethyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)O.COC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C10H13NO2.C9H16N2O5/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;1-9(2,3)16-8(15)11-4-6(12)10-5-7(13)14/h2-6,9H,7,11H2,1H3;4-5H2,1-3H3,(H,10,12)(H,11,15)(H,13,14)/t9-;/m0./s1
InChIKeyGWZGFMWSEYFVBB-FVGYRXGTSA-N
XLogP0.44
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
[2-[(2R)-2-amino-3-phenylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2R)-2-amino-3-phenylpropanoate
CID 18665277
methyl (2R)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate;dihydrate
CID 139054813

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid?
The IUPAC name of methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid (CID 131713324) is methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid.
What is the SMILES notation for methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid?
The canonical SMILES for methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid is CC(C)(C)OC(=O)NCC(=O)NCC(=O)O.COC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid?
The InChIKey is GWZGFMWSEYFVBB-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13NO2.C9H16N2O5/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;1-9(2,3)16-8(15)11-4-6(12)10-5-7(13)14/h2-6,9H,7,11H2,1H3;4-5H2,1-3H3,(H,10,12)(H,11,15)(H,13,14)/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid?
methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid has a molecular weight of 411.46 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 131713324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).