methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate

C23H45N3O6 — CID 131715627

IUPACmethyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N(CC(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C23H45N3O6/c1-11-16(6)19(20(28)31-10)25-21(29)26(15(4)5)13-18(27)17(12-14(2)3)24-22(30)32-23(7,8)9/h14-19,27H,11-13H2,1-10H3,(H,24,30)(H,25,29)/t16-,17-,18?,19-/m0/s1
InChIKeyONWMQZPDEHCVIR-WPOPZESYSA-N
MW459.63 g/mol
LogP3.29
Rot. Bonds11

About methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate (PubChem CID 131715627) has the molecular formula C23H45N3O6 and a molecular weight of 459.63 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate
PubChem CID131715627
Molecular FormulaC23H45N3O6
Molecular Weight459.63 g/mol
Exact Mass459.33
IUPAC Namemethyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N(CC(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C23H45N3O6/c1-11-16(6)19(20(28)31-10)25-21(29)26(15(4)5)13-18(27)17(12-14(2)3)24-22(30)32-23(7,8)9/h14-19,27H,11-13H2,1-10H3,(H,24,30)(H,25,29)/t16-,17-,18?,19-/m0/s1
InChIKeyONWMQZPDEHCVIR-WPOPZESYSA-N
XLogP3.29
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
methyl (2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 10736256
tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
CID 18610403
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
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
methyl (2S,3S)-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 10737130
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
(3S,4S)-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88704695

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate (CID 131715627) is methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)N(CC(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate?
The InChIKey is ONWMQZPDEHCVIR-WPOPZESYSA-N. The full InChI is InChI=1S/C23H45N3O6/c1-11-16(6)19(20(28)31-10)25-21(29)26(15(4)5)13-18(27)17(12-14(2)3)24-22(30)32-23(7,8)9/h14-19,27H,11-13H2,1-10H3,(H,24,30)(H,25,29)/t16-,17-,18?,19-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate has a molecular weight of 459.63 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-propan-2-ylcarbamoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 131715627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).