methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate

C18H31N3O6 — CID 57029123

IUPACmethyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate
SMILESC=CCN(O)C(=O)[C@H](C(=O)NCCCC(=O)N(C)C(=O)OC)[C@H](C)CCC
InChIInChI=1S/C18H31N3O6/c1-6-9-13(3)15(17(24)21(26)12-7-2)16(23)19-11-8-10-14(22)20(4)18(25)27-5/h7,13,15,26H,2,6,8-12H2,1,3-5H3,(H,19,23)/t13-,15+/m1/s1
InChIKeyCAUGLIJLOYDEJU-HIFRSBDPSA-N
MW385.46 g/mol
LogP1.56
Rot. Bonds11

About methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate

methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate (PubChem CID 57029123) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate
PubChem CID57029123
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Namemethyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate
SMILESC=CCN(O)C(=O)[C@H](C(=O)NCCCC(=O)N(C)C(=O)OC)[C@H](C)CCC
InChIInChI=1S/C18H31N3O6/c1-6-9-13(3)15(17(24)21(26)12-7-2)16(23)19-11-8-10-14(22)20(4)18(25)27-5/h7,13,15,26H,2,6,8-12H2,1,3-5H3,(H,19,23)/t13-,15+/m1/s1
InChIKeyCAUGLIJLOYDEJU-HIFRSBDPSA-N
XLogP1.56
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate (CID 57029123) is methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate is C=CCN(O)C(=O)[C@H](C(=O)NCCCC(=O)N(C)C(=O)OC)[C@H](C)CCC.
What is the InChIKey of methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate?
The InChIKey is CAUGLIJLOYDEJU-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-6-9-13(3)15(17(24)21(26)12-7-2)16(23)19-11-8-10-14(22)20(4)18(25)27-5/h7,13,15,26H,2,6,8-12H2,1,3-5H3,(H,19,23)/t13-,15+/m1/s1.
What are the key properties of methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate?
methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate has a molecular weight of 385.46 g/mol, XLogP of 1.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate is sourced from PubChem (CID 57029123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).