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

C19H30N2O5S — CID 158133220

IUPAC(4-formylphenyl) (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(C=O)cc1.[H][H].[H][H]
InChIInChI=1S/C19H26N2O5S.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;;/h4-7,11-13,16-17H,8-10H2,1-3H3,(H,20,23)(H,21,24);2*1H/t16-,17-;;/m0../s1
InChIKeyFTANHGKHQZTJBF-SZKOKKDDSA-N
MW398.53 g/mol
LogP2.30
Rot. Bonds12

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

(4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen (PubChem CID 158133220) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is (4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen.

Molecular Properties

Compound Name(4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
PubChem CID158133220
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name(4-formylphenyl) (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(C=O)cc1.[H][H].[H][H]
InChIInChI=1S/C19H26N2O5S.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;;/h4-7,11-13,16-17H,8-10H2,1-3H3,(H,20,23)(H,21,24);2*1H/t16-,17-;;/m0../s1
InChIKeyFTANHGKHQZTJBF-SZKOKKDDSA-N
XLogP2.30
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 159623920
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
(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
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
(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
(2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide
CID 122432958

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen?
The IUPAC name of (4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen (CID 158133220) is (4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen.
What is the SMILES notation for (4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen?
The canonical SMILES for (4-formylphenyl) (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(C=O)cc1.[H][H].[H][H].
What is the InChIKey of (4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen?
The InChIKey is FTANHGKHQZTJBF-SZKOKKDDSA-N. The full InChI is InChI=1S/C19H26N2O5S.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;;/h4-7,11-13,16-17H,8-10H2,1-3H3,(H,20,23)(H,21,24);2*1H/t16-,17-;;/m0../s1.
What are the key properties of (4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen?
(4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen has a molecular weight of 398.53 g/mol, XLogP of 2.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen is sourced from PubChem (CID 158133220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).