methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate

C15H27N3O7 — CID 57003485

IUPACmethyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(=O)CCCNC(=O)N(O)C(=O)[C@@H](O)CCC(C)C
InChIInChI=1S/C15H27N3O7/c1-10(2)7-8-11(19)13(21)18(24)14(22)16-9-5-6-12(20)17(3)15(23)25-4/h10-11,19,24H,5-9H2,1-4H3,(H,16,22)/t11-/m0/s1
InChIKeyCVPWXHLUWUOQDF-NSHDSACASA-N
MW361.40 g/mol
LogP0.72
Rot. Bonds8

About methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate

methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate (PubChem CID 57003485) has the molecular formula C15H27N3O7 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate
PubChem CID57003485
Molecular FormulaC15H27N3O7
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Namemethyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(=O)CCCNC(=O)N(O)C(=O)[C@@H](O)CCC(C)C
InChIInChI=1S/C15H27N3O7/c1-10(2)7-8-11(19)13(21)18(24)14(22)16-9-5-6-12(20)17(3)15(23)25-4/h10-11,19,24H,5-9H2,1-4H3,(H,16,22)/t11-/m0/s1
InChIKeyCVPWXHLUWUOQDF-NSHDSACASA-N
XLogP0.72
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[hydroxy-[(2S)-2-[(4-hydroxyphenyl)sulfanylmethyl]-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate
CID 54188840
methyl N-[4-[[(2S,3R)-2-[hydroxy(prop-2-enyl)carbamoyl]-3-methylhexanoyl]amino]butanoyl]-N-methylcarbamate
CID 57029123
(2S)-N-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-N,2-dihydroxy-5-methylhexanamide
CID 22941550
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 62337963
N-acetyl-N,5-dimethylhexanamide
CID 122207721
(2S,3R)-3-(benzylsulfanylmethyl)-2-[[4-[methoxycarbonyl(methyl)amino]-4-oxobutyl]carbamoyl]-5-methylhexanoic acid
CID 56988784
3-(3-methoxypropyl)-1,1-bis(2-methylpropyl)urea
CID 60546714
4-[methyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]butanoic acid
CID 114139559
3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 64575850
(2S)-2-hydroxy-4-[[2-methoxyethyl(2-methylpropyl)carbamoyl]amino]butanoic acid
CID 114007339
3-[ethyl-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]amino]propanoic acid
CID 106038851
6-[[2-hydroxypropyl(methyl)carbamoyl]amino]hexanoic acid
CID 62338164

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate (CID 57003485) is methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate is COC(=O)N(C)C(=O)CCCNC(=O)N(O)C(=O)[C@@H](O)CCC(C)C.
What is the InChIKey of methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate?
The InChIKey is CVPWXHLUWUOQDF-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O7/c1-10(2)7-8-11(19)13(21)18(24)14(22)16-9-5-6-12(20)17(3)15(23)25-4/h10-11,19,24H,5-9H2,1-4H3,(H,16,22)/t11-/m0/s1.
What are the key properties of methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate?
methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate has a molecular weight of 361.40 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[hydroxy-[(2S)-2-hydroxy-5-methylhexanoyl]carbamoyl]amino]butanoyl]-N-methylcarbamate is sourced from PubChem (CID 57003485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).