[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid

C18H31N3O3 — CID 146482980

IUPAC[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid
SMILESCCOc1ccc(C[C@@H](CNCCN)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C18H31N3O3/c1-5-24-16-8-6-14(7-9-16)12-15(13-20-11-10-19)21(17(22)23)18(2,3)4/h6-9,15,20H,5,10-13,19H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeySDGNANNSCKKKJQ-HNNXBMFYSA-N
MW337.46 g/mol
LogP2.32
Rot. Bonds9

About [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid

[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid (PubChem CID 146482980) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid
PubChem CID146482980
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid
SMILESCCOc1ccc(C[C@@H](CNCCN)N(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C18H31N3O3/c1-5-24-16-8-6-14(7-9-16)12-15(13-20-11-10-19)21(17(22)23)18(2,3)4/h6-9,15,20H,5,10-13,19H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeySDGNANNSCKKKJQ-HNNXBMFYSA-N
XLogP2.32
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[1-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215983
tert-butyl-[1-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-3-hydroxypropan-2-yl]carbamic acid
CID 174215966
benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate
CID 19030069
(2S)-1-N-(2-aminoethyl)-3-(4-methylphenyl)propane-1,2-diamine;2-[2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;2-chloroacetic acid;hydrochloride
CID 162102060
2-amino-3-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 115240669
3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
CID 82352344
2-amino-3-(4-ethoxyphenyl)-N',N'-dimethylpropanehydrazide
CID 116849927
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
tert-butyl-[1-hydrazinyl-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
CID 90122425
methyl 2-[[(2-amino-2-methylpropanoyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 119306208
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481
2-amino-N-[(4-ethoxyphenyl)methyl]-N-propan-2-ylacetamide
CID 39353233

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid (CID 146482980) is [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid is CCOc1ccc(C[C@@H](CNCCN)N(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid?
The InChIKey is SDGNANNSCKKKJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-5-24-16-8-6-14(7-9-16)12-15(13-20-11-10-19)21(17(22)23)18(2,3)4/h6-9,15,20H,5,10-13,19H2,1-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid has a molecular weight of 337.46 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 146482980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).