tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate

C16H28N4O4 — CID 162739079

IUPACtert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC12CC(C1)C2)C(=O)NNCCC(N)=O
InChIInChI=1S/C16H28N4O4/c1-15(2,3)24-14(23)19-11(9-16-6-10(7-16)8-16)13(22)20-18-5-4-12(17)21/h10-11,18H,4-9H2,1-3H3,(H2,17,21)(H,19,23)(H,20,22)/t10?,11-,16?/m0/s1
InChIKeyFHDSEDADPQRFRY-CSJGVYOVSA-N
MW340.42 g/mol
LogP0.57
Rot. Bonds8

About tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate (PubChem CID 162739079) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate
PubChem CID162739079
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Nametert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC12CC(C1)C2)C(=O)NNCCC(N)=O
InChIInChI=1S/C16H28N4O4/c1-15(2,3)24-14(23)19-11(9-16-6-10(7-16)8-16)13(22)20-18-5-4-12(17)21/h10-11,18H,4-9H2,1-3H3,(H2,17,21)(H,19,23)(H,20,22)/t10?,11-,16?/m0/s1
InChIKeyFHDSEDADPQRFRY-CSJGVYOVSA-N
XLogP0.57
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089
tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 15719926
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
methyl (2R)-3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233648
methyl 3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233636
tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68828668
(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid
CID 25194264
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate (CID 162739079) is tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC12CC(C1)C2)C(=O)NNCCC(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is FHDSEDADPQRFRY-CSJGVYOVSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-15(2,3)24-14(23)19-11(9-16-6-10(7-16)8-16)13(22)20-18-5-4-12(17)21/h10-11,18H,4-9H2,1-3H3,(H2,17,21)(H,19,23)(H,20,22)/t10?,11-,16?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 340.42 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162739079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).