(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid

C19H29N3O5 — CID 135742479

IUPAC(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid
SMILESCC(C)(NC(=O)N[C@H](CCc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5/c1-18(2,3)27-17(26)22-19(4,5)21-16(25)20-14(15(23)24)12-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,22,26)(H,23,24)(H2,20,21,25)/t14-/m1/s1
InChIKeyBMQNVIFBQDAOHX-CQSZACIVSA-N
MW379.46 g/mol
LogP2.63
Rot. Bonds7

About (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid

(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid (PubChem CID 135742479) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid
PubChem CID135742479
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid
SMILESCC(C)(NC(=O)N[C@H](CCc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5/c1-18(2,3)27-17(26)22-19(4,5)21-16(25)20-14(15(23)24)12-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,22,26)(H,23,24)(H2,20,21,25)/t14-/m1/s1
InChIKeyBMQNVIFBQDAOHX-CQSZACIVSA-N
XLogP2.63
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 161095663
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 156757814

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid (CID 135742479) is (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid is CC(C)(NC(=O)N[C@H](CCc1ccccc1)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid?
The InChIKey is BMQNVIFBQDAOHX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-18(2,3)27-17(26)22-19(4,5)21-16(25)20-14(15(23)24)12-11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,22,26)(H,23,24)(H2,20,21,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid?
(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid has a molecular weight of 379.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 135742479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).