tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate

C19H38N2O5 — CID 18610403

IUPACtert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
SMILESCC[C@H](C)[C@H](N)C(O)C(=O)CC(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H38N2O5/c1-8-12(4)16(20)17(24)15(23)10-14(22)13(9-11(2)3)21-18(25)26-19(5,6)7/h11-14,16-17,22,24H,8-10,20H2,1-7H3,(H,21,25)/t12-,13-,14?,16-,17?/m0/s1
InChIKeyGBBSAKHAWXYMNI-ARSQGDGASA-N
MW374.52 g/mol
LogP1.98
Rot. Bonds10

About tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate

tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate (PubChem CID 18610403) has the molecular formula C19H38N2O5 and a molecular weight of 374.52 g/mol. Its IUPAC name is tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
PubChem CID18610403
Molecular FormulaC19H38N2O5
Molecular Weight374.52 g/mol
Exact Mass374.28
IUPAC Nametert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
SMILESCC[C@H](C)[C@H](N)C(O)C(=O)CC(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H38N2O5/c1-8-12(4)16(20)17(24)15(23)10-14(22)13(9-11(2)3)21-18(25)26-19(5,6)7/h11-14,16-17,22,24H,8-10,20H2,1-7H3,(H,21,25)/t12-,13-,14?,16-,17?/m0/s1
InChIKeyGBBSAKHAWXYMNI-ARSQGDGASA-N
XLogP1.98
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate with MolForge

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Related Compounds

(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88704695
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
CID 71456200
ethyl (3R,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
CID 10324697
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate
CID 131715627
tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
CID 10872166

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate (CID 18610403) is tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate is CC[C@H](C)[C@H](N)C(O)C(=O)CC(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate?
The InChIKey is GBBSAKHAWXYMNI-ARSQGDGASA-N. The full InChI is InChI=1S/C19H38N2O5/c1-8-12(4)16(20)17(24)15(23)10-14(22)13(9-11(2)3)21-18(25)26-19(5,6)7/h11-14,16-17,22,24H,8-10,20H2,1-7H3,(H,21,25)/t12-,13-,14?,16-,17?/m0/s1.
What are the key properties of tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate?
tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate has a molecular weight of 374.52 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate is sourced from PubChem (CID 18610403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).