tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate

C16H31N3O7 — CID 169075876

IUPACtert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(=O)N[C@H](CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O7/c1-15(2,3)25-12(21)17-7-8-24-14(23)19-11(10-20)9-18-13(22)26-16(4,5)6/h11,20H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,23)/t11-/m0/s1
InChIKeyYNMFNAZDDRTQLU-NSHDSACASA-N
MW377.44 g/mol
LogP1.12
Rot. Bonds7

About tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate

tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate (PubChem CID 169075876) has the molecular formula C16H31N3O7 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate
PubChem CID169075876
Molecular FormulaC16H31N3O7
Molecular Weight377.44 g/mol
Exact Mass377.22
IUPAC Nametert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOC(=O)N[C@H](CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O7/c1-15(2,3)25-12(21)17-7-8-24-14(23)19-11(10-20)9-18-13(22)26-16(4,5)6/h11,20H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,23)/t11-/m0/s1
InChIKeyYNMFNAZDDRTQLU-NSHDSACASA-N
XLogP1.12
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate
CID 86619443
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
tert-butyl N-[2-acetamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 130120378
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
tert-butyl N-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]propyl]carbamate
CID 103389494
tert-butyl N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]propyl]carbamate
CID 103391216
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate (CID 169075876) is tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCOC(=O)N[C@H](CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate?
The InChIKey is YNMFNAZDDRTQLU-NSHDSACASA-N. The full InChI is InChI=1S/C16H31N3O7/c1-15(2,3)25-12(21)17-7-8-24-14(23)19-11(10-20)9-18-13(22)26-16(4,5)6/h11,20H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,23)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate?
tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate has a molecular weight of 377.44 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 169075876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).