1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C19H26N2O5 — CID 5197846

IUPAC1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)20-14(12-13-8-5-4-6-9-13)16(22)21-11-7-10-15(21)17(23)24/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyZPRHVPHDENDZTP-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.20
Rot. Bonds5

About 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 5197846) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID5197846
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)20-14(12-13-8-5-4-6-9-13)16(22)21-11-7-10-15(21)17(23)24/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyZPRHVPHDENDZTP-UHFFFAOYSA-N
XLogP2.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(2S)-1-[(2S)-6-azaniumyl-2-[[(1S)-1-carboxylato-3-phenylpropyl]azaniumyl]hexanoyl]pyrrolidine-2-carboxylate
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L-alanyl-L-phenylalanine
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Val-Phe
CID 6993120

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 5197846) is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZPRHVPHDENDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)20-14(12-13-8-5-4-6-9-13)16(22)21-11-7-10-15(21)17(23)24/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5197846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).