(2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

C17H22N4O4 — CID 120695229

IUPAC(2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1[nH]nc2ccccc12)C(=O)O
InChIInChI=1S/C17H22N4O4/c1-10(2)7-14(17(24)25)19-16(23)9-18-15(22)8-13-11-5-3-4-6-12(11)20-21-13/h3-6,10,14H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t14-/m0/s1
InChIKeyVOKAXWFRWVTVLY-AWEZNQCLSA-N
MW346.39 g/mol
LogP0.84
Rot. Bonds8

About (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695229) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695229
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cc1[nH]nc2ccccc12)C(=O)O
InChIInChI=1S/C17H22N4O4/c1-10(2)7-14(17(24)25)19-16(23)9-18-15(22)8-13-11-5-3-4-6-12(11)20-21-13/h3-6,10,14H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t14-/m0/s1
InChIKeyVOKAXWFRWVTVLY-AWEZNQCLSA-N
XLogP0.84
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-(2H-indazol-3-yl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 121494637
3-[[2-(2H-indazol-3-yl)acetyl]amino]butanoic acid
CID 119221464
(2S)-2-[[2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694728
3-[[2-(2H-indazol-3-yl)acetyl]amino]-2-(4-methylphenyl)propanoic acid
CID 146090589
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
N-(2-aminoethyl)-2-(2H-indazol-3-yl)acetamide;hydrochloride
CID 119384110
N-[(2R)-2-(ethylamino)propyl]-2-(2H-indazol-3-yl)acetamide;hydrochloride
CID 120652726
(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695626
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
(2S)-4-methyl-2-[(4-methylquinoline-2-carbonyl)amino]pentanoic acid
CID 154750746
(2S)-4-methyl-2-[[2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695591
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120695229) is (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)Cc1[nH]nc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is VOKAXWFRWVTVLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10(2)7-14(17(24)25)19-16(23)9-18-15(22)8-13-11-5-3-4-6-12(11)20-21-13/h3-6,10,14H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 346.39 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).