(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid

C21H24N2O6 — CID 169151189

IUPAC(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](CO)C(=O)O)cc2)cc1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(28)22-16-10-8-14(9-11-16)13-4-6-15(7-5-13)18(25)23-17(12-24)19(26)27/h4-11,17,24H,12H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeyYUTKLGANWOBYEF-KRWDZBQOSA-N
MW400.43 g/mol
LogP2.88
Rot. Bonds6

About (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid (PubChem CID 169151189) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
PubChem CID169151189
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](CO)C(=O)O)cc2)cc1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(28)22-16-10-8-14(9-11-16)13-4-6-15(7-5-13)18(25)23-17(12-24)19(26)27/h4-11,17,24H,12H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)/t17-/m0/s1
InChIKeyYUTKLGANWOBYEF-KRWDZBQOSA-N
XLogP2.88
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088
methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate
CID 174060190
tert-butyl N-[4-(1-methoxypropan-2-ylcarbamoyl)phenyl]carbamate
CID 45351440
3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 10733521
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
methyl (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]propanoate
CID 169151212
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
2-[[2-[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-thiazole-4-carbonyl]amino]-3-hydroxypropanoic acid
CID 169151249
tert-butyl N-[4-[[2-(ethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9224948
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[4-[1-[[4-(2-hydroxyethyl)benzoyl]amino]propyl]phenyl]carbamate
CID 139764695

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid (CID 169151189) is (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](CO)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is YUTKLGANWOBYEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21(2,3)29-20(28)22-16-10-8-14(9-11-16)13-4-6-15(7-5-13)18(25)23-17(12-24)19(26)27/h4-11,17,24H,12H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 400.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 169151189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).