[(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid

C18H36N4O6 — CID 87188948

IUPAC[(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN(C(=O)O)C(C)(C)C)CNC(=O)[C@@H](N)CO
InChIInChI=1S/C18H36N4O6/c1-17(2,3)22(16(26)27)9-7-8-12(10-20-14(24)13(19)11-23)21-15(25)28-18(4,5)6/h12-13,23H,7-11,19H2,1-6H3,(H,20,24)(H,21,25)(H,26,27)/t12-,13-/m0/s1
InChIKeyOEIZDLCMLKVULA-STQMWFEESA-N
MW404.51 g/mol
LogP0.87
Rot. Bonds9

About [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid

[(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid (PubChem CID 87188948) has the molecular formula C18H36N4O6 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid
PubChem CID87188948
Molecular FormulaC18H36N4O6
Molecular Weight404.51 g/mol
Exact Mass404.26
IUPAC Name[(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN(C(=O)O)C(C)(C)C)CNC(=O)[C@@H](N)CO
InChIInChI=1S/C18H36N4O6/c1-17(2,3)22(16(26)27)9-7-8-12(10-20-14(24)13(19)11-23)21-15(25)28-18(4,5)6/h12-13,23H,7-11,19H2,1-6H3,(H,20,24)(H,21,25)(H,26,27)/t12-,13-/m0/s1
InChIKeyOEIZDLCMLKVULA-STQMWFEESA-N
XLogP0.87
TPSA154.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl-[(5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamic acid
CID 57434488
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
[(4S)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid
CID 87188960
[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 87743332
tert-butyl N-[(2-amino-3-hydroxypropanoyl)amino]carbamate
CID 130003468
tert-butyl N-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 58903990
tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 141144922
tert-butyl N-(1,5-dihydroxypentan-2-yl)carbamate;cyclopropane
CID 176970669
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
CID 163992812

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid?
The IUPAC name of [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid (CID 87188948) is [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid?
The canonical SMILES for [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid is CC(C)(C)OC(=O)N[C@@H](CCCN(C(=O)O)C(C)(C)C)CNC(=O)[C@@H](N)CO.
What is the InChIKey of [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid?
The InChIKey is OEIZDLCMLKVULA-STQMWFEESA-N. The full InChI is InChI=1S/C18H36N4O6/c1-17(2,3)22(16(26)27)9-7-8-12(10-20-14(24)13(19)11-23)21-15(25)28-18(4,5)6/h12-13,23H,7-11,19H2,1-6H3,(H,20,24)(H,21,25)(H,26,27)/t12-,13-/m0/s1.
What are the key properties of [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid?
[(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid has a molecular weight of 404.51 g/mol, XLogP of 0.87, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87188948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).