acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate

C21H35N3O5 — CID 158633457

IUPACacetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
SMILESCC(=O)O.CCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3.C2H4O2/c1-5-14-9-11-15(12-10-14)21-17(23)16(8-6-7-13-20)22-18(24)25-19(2,3)4;1-2(3)4/h9-12,16H,5-8,13,20H2,1-4H3,(H,21,23)(H,22,24);1H3,(H,3,4)/t16-;/m0./s1
InChIKeyCIFIGCVPIWXCEJ-NTISSMGPSA-N
MW409.53 g/mol
LogP3.30
Rot. Bonds8

About acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate

acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate (PubChem CID 158633457) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
PubChem CID158633457
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Nameacetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
SMILESCC(=O)O.CCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3.C2H4O2/c1-5-14-9-11-15(12-10-14)21-17(23)16(8-6-7-13-20)22-18(24)25-19(2,3)4;1-2(3)4/h9-12,16H,5-8,13,20H2,1-4H3,(H,21,23)(H,22,24);1H3,(H,3,4)/t16-;/m0./s1
InChIKeyCIFIGCVPIWXCEJ-NTISSMGPSA-N
XLogP3.30
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 153350095
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
CID 144982934
tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate
CID 167485737
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate (CID 158633457) is acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate is CC(=O)O.CCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate?
The InChIKey is CIFIGCVPIWXCEJ-NTISSMGPSA-N. The full InChI is InChI=1S/C19H31N3O3.C2H4O2/c1-5-14-9-11-15(12-10-14)21-17(23)16(8-6-7-13-20)22-18(24)25-19(2,3)4;1-2(3)4/h9-12,16H,5-8,13,20H2,1-4H3,(H,21,23)(H,22,24);1H3,(H,3,4)/t16-;/m0./s1.
What are the key properties of acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate?
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate has a molecular weight of 409.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 158633457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).