[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate

C18H27N3O5 — CID 101154999

IUPAC[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN(C)C
InChIInChI=1S/C18H27N3O5/c1-14(22)25-13-16(17(23)19-10-7-11-21(2)3)20-18(24)26-12-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-13H2,1-3H3,(H,19,23)(H,20,24)/t16-/m0/s1
InChIKeyBVGSHWUDQQTENU-INIZCTEOSA-N
MW365.43 g/mol
LogP0.91
Rot. Bonds10

About [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate

[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate (PubChem CID 101154999) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate
PubChem CID101154999
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN(C)C
InChIInChI=1S/C18H27N3O5/c1-14(22)25-13-16(17(23)19-10-7-11-21(2)3)20-18(24)26-12-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-13H2,1-3H3,(H,19,23)(H,20,24)/t16-/m0/s1
InChIKeyBVGSHWUDQQTENU-INIZCTEOSA-N
XLogP0.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
CID 87565567
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate
CID 67664109
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate?
The IUPAC name of [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate (CID 101154999) is [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate.
What is the SMILES notation for [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate?
The canonical SMILES for [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate is CC(=O)OC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN(C)C.
What is the InChIKey of [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate?
The InChIKey is BVGSHWUDQQTENU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-14(22)25-13-16(17(23)19-10-7-11-21(2)3)20-18(24)26-12-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-13H2,1-3H3,(H,19,23)(H,20,24)/t16-/m0/s1.
What are the key properties of [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate?
[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate has a molecular weight of 365.43 g/mol, XLogP of 0.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] acetate is sourced from PubChem (CID 101154999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).