2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid

C19H30FN3O6 — CID 175227447

IUPAC2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CF)CNC(Cc1ccccc1)C(=O)O.NCC(=O)O
InChIInChI=1S/C17H25FN2O4.C2H5NO2/c1-17(2,3)24-16(23)20-13(10-18)11-19-14(15(21)22)9-12-7-5-4-6-8-12;3-1-2(4)5/h4-8,13-14,19H,9-11H2,1-3H3,(H,20,23)(H,21,22);1,3H2,(H,4,5)
InChIKeyKKHKYNPQQMUQBH-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.16
Rot. Bonds9

About 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid

2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid (PubChem CID 175227447) has the molecular formula C19H30FN3O6 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid
PubChem CID175227447
Molecular FormulaC19H30FN3O6
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Name2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NC(CF)CNC(Cc1ccccc1)C(=O)O.NCC(=O)O
InChIInChI=1S/C17H25FN2O4.C2H5NO2/c1-17(2,3)24-16(23)20-13(10-18)11-19-14(15(21)22)9-12-7-5-4-6-8-12;3-1-2(4)5/h4-8,13-14,19H,9-11H2,1-3H3,(H,20,23)(H,21,22);1,3H2,(H,4,5)
InChIKeyKKHKYNPQQMUQBH-UHFFFAOYSA-N
XLogP1.16
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]butanoic acid
CID 68713650
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 4712524
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid (CID 175227447) is 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)NC(CF)CNC(Cc1ccccc1)C(=O)O.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid?
The InChIKey is KKHKYNPQQMUQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O4.C2H5NO2/c1-17(2,3)24-16(23)20-13(10-18)11-19-14(15(21)22)9-12-7-5-4-6-8-12;3-1-2(4)5/h4-8,13-14,19H,9-11H2,1-3H3,(H,20,23)(H,21,22);1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid?
2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid has a molecular weight of 415.46 g/mol, XLogP of 1.16, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;2-[[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175227447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).