tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate

About tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate

tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate (PubChem CID 86619443) has the molecular formula C18H36N4O6 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate
PubChem CID	86619443
Molecular Formula	C18H36N4O6
Molecular Weight	404.51 g/mol
Exact Mass	404.26
IUPAC Name	tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate
SMILES	CC(C)(C)OC(=O)NCCC[C@H](N)C(=O)N[C@H](CO)CNC(=O)OC(C)(C)C
InChI	InChI=1S/C18H36N4O6/c1-17(2,3)27-15(25)20-9-7-8-13(19)14(24)22-12(11-23)10-21-16(26)28-18(4,5)6/h12-13,23H,7-11,19H2,1-6H3,(H,20,25)(H,21,26)(H,22,24)/t12-,13-/m0/s1
InChIKey	CQHKSFDVJLFXQP-STQMWFEESA-N
XLogP	0.62
TPSA	152.01 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate?

The IUPAC name of 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) is tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCC[C@H](N)C(=O)N[C@H](CO)CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate?

The InChIKey is CQHKSFDVJLFXQP-STQMWFEESA-N. The full InChI is InChI=1S/C18H36N4O6/c1-17(2,3)27-15(25)20-9-7-8-13(19)14(24)22-12(11-23)10-21-16(26)28-18(4,5)6/h12-13,23H,7-11,19H2,1-6H3,(H,20,25)(H,21,26)(H,22,24)/t12-,13-/m0/s1.

What are the key properties of tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate?

tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate has a molecular weight of 404.51 g/mol, XLogP of 0.62, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 86619443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).