(2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C15H20N4O4 — CID 90220259

IUPAC(2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(CNc1cc(C#N)ccc1N)C(=O)O
InChIInChI=1S/C15H20N4O4/c1-14(2,3)23-13(22)15(18,12(20)21)8-19-11-6-9(7-16)4-5-10(11)17/h4-6,19H,8,17-18H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyVUDABISOKRPXMF-HNNXBMFYSA-N
MW320.35 g/mol
LogP0.68
Rot. Bonds5

About (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 90220259) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID90220259
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name(2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(CNc1cc(C#N)ccc1N)C(=O)O
InChIInChI=1S/C15H20N4O4/c1-14(2,3)23-13(22)15(18,12(20)21)8-19-11-6-9(7-16)4-5-10(11)17/h4-6,19H,8,17-18H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyVUDABISOKRPXMF-HNNXBMFYSA-N
XLogP0.68
TPSA151.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid with MolForge

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Related Compounds

tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 114169063
4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile
CID 115127355
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
4-amino-3-(3-hydroxybutylamino)benzonitrile
CID 104712041
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
4-amino-3-[(3-morpholin-4-yl-3-oxopropyl)amino]benzonitrile
CID 104712293
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 90220259) is (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@](N)(CNc1cc(C#N)ccc1N)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is VUDABISOKRPXMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-14(2,3)23-13(22)15(18,12(20)21)8-19-11-6-9(7-16)4-5-10(11)17/h4-6,19H,8,17-18H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 320.35 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(2-amino-5-cyanoanilino)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 90220259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).