(2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid

C13H14N4O4 — CID 167788429

IUPAC(2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1cccc2cn[nH]c12)C(=O)O
InChIInChI=1S/C13H14N4O4/c14-10(18)5-4-9(13(20)21)16-12(19)8-3-1-2-7-6-15-17-11(7)8/h1-3,6,9H,4-5H2,(H2,14,18)(H,15,17)(H,16,19)(H,20,21)/t9-/m0/s1
InChIKeyWOPLJVQOIWIVSO-VIFPVBQESA-N
MW290.28 g/mol
LogP0.01
Rot. Bonds6

About (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid (PubChem CID 167788429) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid
PubChem CID167788429
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1cccc2cn[nH]c12)C(=O)O
InChIInChI=1S/C13H14N4O4/c14-10(18)5-4-9(13(20)21)16-12(19)8-3-1-2-7-6-15-17-11(7)8/h1-3,6,9H,4-5H2,(H2,14,18)(H,15,17)(H,16,19)(H,20,21)/t9-/m0/s1
InChIKeyWOPLJVQOIWIVSO-VIFPVBQESA-N
XLogP0.01
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-amino-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 107829870
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
(2S)-5-amino-2-[(3-bromo-2-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107949065
(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
CID 107830012
2-(2-fluorophenyl)-2-(1H-indazole-7-carbonylamino)acetic acid
CID 75516569
5-amino-5-oxo-2-(2H-triazole-4-carbonylamino)pentanoic acid
CID 63283012
4-(1H-indazole-7-carbonylamino)-3-methylbutanoic acid
CID 75498144
(2R)-5-amino-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 28779169
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
(2R)-5-amino-2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-oxopentanoic acid
CID 107830203
5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107721564

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid (CID 167788429) is (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)c1cccc2cn[nH]c12)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid?
The InChIKey is WOPLJVQOIWIVSO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N4O4/c14-10(18)5-4-9(13(20)21)16-12(19)8-3-1-2-7-6-15-17-11(7)8/h1-3,6,9H,4-5H2,(H2,14,18)(H,15,17)(H,16,19)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(1H-indazole-7-carbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 167788429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).