(4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide

C15H22N2O3 — CID 170200819

IUPAC(4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide
SMILESCc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC=O)cc1
InChIInChI=1S/C15H22N2O3/c1-11-3-5-13(6-4-11)9-20-12(2)14(17-10-18)7-8-15(16)19/h3-6,10,12,14H,7-9H2,1-2H3,(H2,16,19)(H,17,18)/t12-,14+/m1/s1
InChIKeyLYMYJJNWDBSMMH-OCCSQVGLSA-N
MW278.35 g/mol
LogP1.28
Rot. Bonds9

About (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide

(4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide (PubChem CID 170200819) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide.

Molecular Properties

Compound Name(4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide
PubChem CID170200819
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide
SMILESCc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC=O)cc1
InChIInChI=1S/C15H22N2O3/c1-11-3-5-13(6-4-11)9-20-12(2)14(17-10-18)7-8-15(16)19/h3-6,10,12,14H,7-9H2,1-2H3,(H2,16,19)(H,17,18)/t12-,14+/m1/s1
InChIKeyLYMYJJNWDBSMMH-OCCSQVGLSA-N
XLogP1.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-amino-2-[(4-bromophenyl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155170324
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
CID 155170267
4-formamido-5-[(4-propan-2-ylphenyl)methoxy]pentanamide
CID 155188921
(E)-6-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hex-5-enoic acid
CID 155170174
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
tert-butyl N-[(2R,3S)-6-amino-2-[(6-bromonaphthalen-2-yl)methoxy]-6-oxohexan-3-yl]carbamate
CID 155188907
tert-butyl N-[(2R,3S)-6-amino-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189412
2-[2-[2-[2-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]ethoxy]ethoxy]ethoxy]acetic acid
CID 155706965
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155188488
(2S,4R)-1-[(2S)-2-[5-[4-[[(2R,3S)-6-amino-3-formamido-6-oxohexan-2-yl]oxymethyl]phenyl]pent-4-ynoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155189789
iodo (4-methylphenyl)methyl carbonate
CID 170151158

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide?
The IUPAC name of (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide (CID 170200819) is (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide.
What is the SMILES notation for (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide?
The canonical SMILES for (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide is Cc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC=O)cc1.
What is the InChIKey of (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide?
The InChIKey is LYMYJJNWDBSMMH-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-3-5-13(6-4-11)9-20-12(2)14(17-10-18)7-8-15(16)19/h3-6,10,12,14H,7-9H2,1-2H3,(H2,16,19)(H,17,18)/t12-,14+/m1/s1.
What are the key properties of (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide?
(4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide has a molecular weight of 278.35 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-formamido-5-[(4-methylphenyl)methoxy]hexanamide is sourced from PubChem (CID 170200819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).