2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid

C20H21N5O3 — CID 67496729

IUPAC2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
SMILESCn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIInChI=1S/C20H21N5O3/c1-25-18(12-16(24-25)15-7-9-21-10-8-15)23-20(28)17(22-13-19(26)27)11-14-5-3-2-4-6-14/h2-10,12,17,22H,11,13H2,1H3,(H,23,28)(H,26,27)/t17-/m0/s1
InChIKeyLWMQAANXGYCZIW-KRWDZBQOSA-N
MW379.42 g/mol
LogP1.71
Rot. Bonds8

About 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid

2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid (PubChem CID 67496729) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
PubChem CID67496729
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
SMILESCn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCC(=O)O
InChIInChI=1S/C20H21N5O3/c1-25-18(12-16(24-25)15-7-9-21-10-8-15)23-20(28)17(22-13-19(26)27)11-14-5-3-2-4-6-14/h2-10,12,17,22H,11,13H2,1H3,(H,23,28)(H,26,27)/t17-/m0/s1
InChIKeyLWMQAANXGYCZIW-KRWDZBQOSA-N
XLogP1.71
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid (CID 67496729) is 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid is Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid?
The InChIKey is LWMQAANXGYCZIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-25-18(12-16(24-25)15-7-9-21-10-8-15)23-20(28)17(22-13-19(26)27)11-14-5-3-2-4-6-14/h2-10,12,17,22H,11,13H2,1H3,(H,23,28)(H,26,27)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid?
2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetic acid is sourced from PubChem (CID 67496729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).