tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate

C19H34N2O4 — CID 122379648

IUPACtert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate
SMILESCCCCCC#C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O4/c1-8-9-10-11-12-13-14(21-17(23)25-19(5,6)7)15(20)16(22)24-18(2,3)4/h14-15H,8-11,20H2,1-7H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyFSRFVDAKSDPEPA-LSDHHAIUSA-N
MW354.49 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate

tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate (PubChem CID 122379648) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate
PubChem CID122379648
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Nametert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate
SMILESCCCCCC#C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O4/c1-8-9-10-11-12-13-14(21-17(23)25-19(5,6)7)15(20)16(22)24-18(2,3)4/h14-15H,8-11,20H2,1-7H3,(H,21,23)/t14-,15+/m0/s1
InChIKeyFSRFVDAKSDPEPA-LSDHHAIUSA-N
XLogP3.13
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-acetyl-2-oxoundec-5-yn-4-yl)carbamate
CID 132579690
tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate
CID 122379651
tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 122379649
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122688090
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate?
The IUPAC name of tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate (CID 122379648) is tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate?
The canonical SMILES for tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate is CCCCCC#C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate?
The InChIKey is FSRFVDAKSDPEPA-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-8-9-10-11-12-13-14(21-17(23)25-19(5,6)7)15(20)16(22)24-18(2,3)4/h14-15H,8-11,20H2,1-7H3,(H,21,23)/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate?
tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate has a molecular weight of 354.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate is sourced from PubChem (CID 122379648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).