(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid

C22H27N3O5 — CID 18651118

IUPAC(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27N3O5/c1-22(2,3)30-21(29)24-25(15-17-12-8-5-9-13-17)20(28)23-18(19(26)27)14-16-10-6-4-7-11-16/h4-13,18H,14-15H2,1-3H3,(H,23,28)(H,24,29)(H,26,27)/t18-/m0/s1
InChIKeyYECOIHUFTREHIQ-SFHVURJKSA-N
MW413.47 g/mol
LogP3.33
Rot. Bonds6

About (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid (PubChem CID 18651118) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid
PubChem CID18651118
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H27N3O5/c1-22(2,3)30-21(29)24-25(15-17-12-8-5-9-13-17)20(28)23-18(19(26)27)14-16-10-6-4-7-11-16/h4-13,18H,14-15H2,1-3H3,(H,23,28)(H,24,29)(H,26,27)/t18-/m0/s1
InChIKeyYECOIHUFTREHIQ-SFHVURJKSA-N
XLogP3.33
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate
CID 122395708
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid (CID 18651118) is (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YECOIHUFTREHIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-22(2,3)30-21(29)24-25(15-17-12-8-5-9-13-17)20(28)23-18(19(26)27)14-16-10-6-4-7-11-16/h4-13,18H,14-15H2,1-3H3,(H,23,28)(H,24,29)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18651118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).