3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H26N4O6 — CID 146313703

IUPAC3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)CNC(=O)CN)cc1)C(=O)O
InChIInChI=1S/C18H26N4O6/c1-18(2,3)28-17(27)22-13(16(25)26)8-11-4-6-12(7-5-11)21-15(24)10-20-14(23)9-19/h4-7,13H,8-10,19H2,1-3H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)
InChIKeyJMYCYUUJLNNQKC-UHFFFAOYSA-N
MW394.43 g/mol
LogP0.22
Rot. Bonds8

About 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 146313703) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID146313703
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)CNC(=O)CN)cc1)C(=O)O
InChIInChI=1S/C18H26N4O6/c1-18(2,3)28-17(27)22-13(16(25)26)8-11-4-6-12(7-5-11)21-15(24)10-20-14(23)9-19/h4-7,13H,8-10,19H2,1-3H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)
InChIKeyJMYCYUUJLNNQKC-UHFFFAOYSA-N
XLogP0.22
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

tert-butyl (2S)-3-[4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151191843
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 146313703) is 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)CNC(=O)CN)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JMYCYUUJLNNQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-18(2,3)28-17(27)22-13(16(25)26)8-11-4-6-12(7-5-11)21-15(24)10-20-14(23)9-19/h4-7,13H,8-10,19H2,1-3H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26).
What are the key properties of 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 394.43 g/mol, XLogP of 0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 146313703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).