2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid

C22H22N4O5 — CID 102432306

IUPAC2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C22H22N4O5/c27-20(28)14-26-13-18(12-23-26)24-21(29)19(11-16-7-3-1-4-8-16)25-22(30)31-15-17-9-5-2-6-10-17/h1-10,12-13,19H,11,14-15H2,(H,24,29)(H,25,30)(H,27,28)/t19-/m0/s1
InChIKeyINJDAFLYWHPHTB-IBGZPJMESA-N
MW422.44 g/mol
LogP2.44
Rot. Bonds9

About 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid

2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 102432306) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid
PubChem CID102432306
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C22H22N4O5/c27-20(28)14-26-13-18(12-23-26)24-21(29)19(11-16-7-3-1-4-8-16)25-22(30)31-15-17-9-5-2-6-10-17/h1-10,12-13,19H,11,14-15H2,(H,24,29)(H,25,30)(H,27,28)/t19-/m0/s1
InChIKeyINJDAFLYWHPHTB-IBGZPJMESA-N
XLogP2.44
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]carbamate
CID 1131245
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate
CID 15488851
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
2-amino-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 43705851
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid (CID 102432306) is 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cn1.
What is the InChIKey of 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is INJDAFLYWHPHTB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O5/c27-20(28)14-26-13-18(12-23-26)24-21(29)19(11-16-7-3-1-4-8-16)25-22(30)31-15-17-9-5-2-6-10-17/h1-10,12-13,19H,11,14-15H2,(H,24,29)(H,25,30)(H,27,28)/t19-/m0/s1.
What are the key properties of 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 422.44 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 102432306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).