[(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid

C18H28N2O5 — CID 86339972

IUPAC[(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](CC[C@@H](CO)NC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O5/c1-18(2,3)15(10-9-14(11-21)19-16(22)23)20-17(24)25-12-13-7-5-4-6-8-13/h4-8,14-15,19,21H,9-12H2,1-3H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1
InChIKeyGPBLVMDAXZUWQM-GJZGRUSLSA-N
MW352.43 g/mol
LogP2.74
Rot. Bonds8

About [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid

[(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid (PubChem CID 86339972) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid
PubChem CID86339972
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name[(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](CC[C@@H](CO)NC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O5/c1-18(2,3)15(10-9-14(11-21)19-16(22)23)20-17(24)25-12-13-7-5-4-6-8-13/h4-8,14-15,19,21H,9-12H2,1-3H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1
InChIKeyGPBLVMDAXZUWQM-GJZGRUSLSA-N
XLogP2.74
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12968114
tert-butyl-[(3R)-4-hydroxy-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 69440258
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900
[(4S)-5-hydroxy-4-(phenylmethoxycarbonylamino)pentyl]carbamic acid
CID 151722138
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
CID 170020317
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid?
The IUPAC name of [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid (CID 86339972) is [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid?
The canonical SMILES for [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid is CC(C)(C)[C@H](CC[C@@H](CO)NC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid?
The InChIKey is GPBLVMDAXZUWQM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-18(2,3)15(10-9-14(11-21)19-16(22)23)20-17(24)25-12-13-7-5-4-6-8-13/h4-8,14-15,19,21H,9-12H2,1-3H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1.
What are the key properties of [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid?
[(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid has a molecular weight of 352.43 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid is sourced from PubChem (CID 86339972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).