[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen

C19H32N2O5S — CID 159623920

IUPAC[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)Oc1ccc(CO)cc1.[H][H].[H][H]
InChIInChI=1S/C19H28N2O5S.2H2/c1-13(2)10-17(21-18(24)16(20-12-23)8-9-27-3)19(25)26-15-6-4-14(11-22)5-7-15;;/h4-7,12-13,16-17,22H,8-11H2,1-3H3,(H,20,23)(H,21,24);2*1H/t16-,17-;;/m0../s1
InChIKeyMOFZDWFRJWUBPZ-SZKOKKDDSA-N
MW400.54 g/mol
LogP1.97
Rot. Bonds12

About [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen

[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen (PubChem CID 159623920) has the molecular formula C19H32N2O5S and a molecular weight of 400.54 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
PubChem CID159623920
Molecular FormulaC19H32N2O5S
Molecular Weight400.54 g/mol
Exact Mass400.20
IUPAC Name[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)Oc1ccc(CO)cc1.[H][H].[H][H]
InChIInChI=1S/C19H28N2O5S.2H2/c1-13(2)10-17(21-18(24)16(20-12-23)8-9-27-3)19(25)26-15-6-4-14(11-22)5-7-15;;/h4-7,12-13,16-17,22H,8-11H2,1-3H3,(H,20,23)(H,21,24);2*1H/t16-,17-;;/m0../s1
InChIKeyMOFZDWFRJWUBPZ-SZKOKKDDSA-N
XLogP1.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen with MolForge

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Related Compounds

(4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 158133220
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 129449960
[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoate
CID 10144352
2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
CID 123955651
(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide
CID 144951043
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277
2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 126558116

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen?
The IUPAC name of [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen (CID 159623920) is [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen.
What is the SMILES notation for [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen?
The canonical SMILES for [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen is CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)Oc1ccc(CO)cc1.[H][H].[H][H].
What is the InChIKey of [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen?
The InChIKey is MOFZDWFRJWUBPZ-SZKOKKDDSA-N. The full InChI is InChI=1S/C19H28N2O5S.2H2/c1-13(2)10-17(21-18(24)16(20-12-23)8-9-27-3)19(25)26-15-6-4-14(11-22)5-7-15;;/h4-7,12-13,16-17,22H,8-11H2,1-3H3,(H,20,23)(H,21,24);2*1H/t16-,17-;;/m0../s1.
What are the key properties of [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen?
[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen has a molecular weight of 400.54 g/mol, XLogP of 1.97, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen is sourced from PubChem (CID 159623920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).