methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C15H28N2O6 — CID 10592678

IUPACmethyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](C)C[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O6/c1-9(12(19)17-11(8-18)13(20)22-6)7-10(2)16-14(21)23-15(3,4)5/h9-11,18H,7-8H2,1-6H3,(H,16,21)(H,17,19)/t9-,10+,11-/m0/s1
InChIKeyBTHLUKOHNQQVKM-AXFHLTTASA-N
MW332.40 g/mol
LogP0.58
Rot. Bonds7

About methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 10592678) has the molecular formula C15H28N2O6 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
PubChem CID10592678
Molecular FormulaC15H28N2O6
Molecular Weight332.40 g/mol
Exact Mass332.19
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](C)C[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O6/c1-9(12(19)17-11(8-18)13(20)22-6)7-10(2)16-14(21)23-15(3,4)5/h9-11,18H,7-8H2,1-6H3,(H,16,21)(H,17,19)/t9-,10+,11-/m0/s1
InChIKeyBTHLUKOHNQQVKM-AXFHLTTASA-N
XLogP0.58
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl 2-[[2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-hydroxypropanoate
CID 100992827
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
tert-butyl N-[4-methyl-5-(3-methylbutylamino)-5-oxopentan-2-yl]carbamate
CID 118278562
tert-butyl N-[(2R,4S)-4-fluoro-5-hydroxypentan-2-yl]carbamate
CID 172915809
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 2-(dimethylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 175539405

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 10592678) is methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)[C@@H](C)C[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The InChIKey is BTHLUKOHNQQVKM-AXFHLTTASA-N. The full InChI is InChI=1S/C15H28N2O6/c1-9(12(19)17-11(8-18)13(20)22-6)7-10(2)16-14(21)23-15(3,4)5/h9-11,18H,7-8H2,1-6H3,(H,16,21)(H,17,19)/t9-,10+,11-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 332.40 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 10592678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).