2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid

C16H25N3O4 — CID 172570692

IUPAC2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid
SMILESCCOC(=O)N(N)C(C)(C)c1cccc(C(C)(C)NC(=O)O)c1
InChIInChI=1S/C16H25N3O4/c1-6-23-14(22)19(17)16(4,5)12-9-7-8-11(10-12)15(2,3)18-13(20)21/h7-10,18H,6,17H2,1-5H3,(H,20,21)
InChIKeyVJTRQNAUWNDQER-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.76
Rot. Bonds5

About 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid

2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid (PubChem CID 172570692) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid
PubChem CID172570692
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid
SMILESCCOC(=O)N(N)C(C)(C)c1cccc(C(C)(C)NC(=O)O)c1
InChIInChI=1S/C16H25N3O4/c1-6-23-14(22)19(17)16(4,5)12-9-7-8-11(10-12)15(2,3)18-13(20)21/h7-10,18H,6,17H2,1-5H3,(H,20,21)
InChIKeyVJTRQNAUWNDQER-UHFFFAOYSA-N
XLogP2.76
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
2-phenylpropan-2-ylcarbamic acid
CID 23445609
ethyl N-(ethoxycarbonylamino)-N-(2-phenylpropan-2-yl)carbamate
CID 71506938
2-[3-(2,3-dimethylbutan-2-yl)phenyl]propan-2-ylcarbamic acid;4-methylpentan-2-ol;2-methylpropane
CID 143233847
N-[2-(3-methylphenyl)propan-2-yl]propanamide
CID 118233216
O-ethyl N-(2-phenylpropan-2-yl)carbamothioate
CID 101474964
2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid
CID 18621818
2-amino-N-[2-(3-methylphenyl)propan-2-yl]acetamide;hydrochloride
CID 119330311
(2R)-2-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-phenylpropanoic acid
CID 134841276
3-[2-[3-[2-(propoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]propyl N-benzylcarbamate
CID 122598408
4-amino-N-[2-(3-chlorophenyl)propan-2-yl]pentanamide
CID 120563069
butan-2-yl N-[2-(3-methylphenyl)propan-2-yl]carbamate
CID 20658639

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid (CID 172570692) is 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid is CCOC(=O)N(N)C(C)(C)c1cccc(C(C)(C)NC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid?
The InChIKey is VJTRQNAUWNDQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-6-23-14(22)19(17)16(4,5)12-9-7-8-11(10-12)15(2,3)18-13(20)21/h7-10,18H,6,17H2,1-5H3,(H,20,21).
What are the key properties of 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid?
2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid has a molecular weight of 323.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[amino(ethoxycarbonyl)amino]propan-2-yl]phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 172570692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).