methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate

C23H43N3O5 — CID 21122440

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C23H43N3O5/c1-7-8-9-10-11-12-13-14-20(27)24-17(4)21(28)26-19(15-16(2)3)22(29)25-18(5)23(30)31-6/h16-19H,7-15H2,1-6H3,(H,24,27)(H,25,29)(H,26,28)/t17-,18-,19-/m0/s1
InChIKeySTNBVWGHTSFTHC-FHWLQOOXSA-N
MW441.61 g/mol
LogP2.84
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate (PubChem CID 21122440) has the molecular formula C23H43N3O5 and a molecular weight of 441.61 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
PubChem CID21122440
Molecular FormulaC23H43N3O5
Molecular Weight441.61 g/mol
Exact Mass441.32
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C23H43N3O5/c1-7-8-9-10-11-12-13-14-20(27)24-17(4)21(28)26-19(15-16(2)3)22(29)25-18(5)23(30)31-6/h16-19H,7-15H2,1-6H3,(H,24,27)(H,25,29)(H,26,28)/t17-,18-,19-/m0/s1
InChIKeySTNBVWGHTSFTHC-FHWLQOOXSA-N
XLogP2.84
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate with MolForge

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Related Compounds

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 163366810
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
(3R)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-(octanoylamino)-4-oxobutanoic acid
CID 146381737
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 14210835
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
methyl 2-(pentanoylamino)propanoate
CID 541659
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate (CID 21122440) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate is CCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate?
The InChIKey is STNBVWGHTSFTHC-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H43N3O5/c1-7-8-9-10-11-12-13-14-20(27)24-17(4)21(28)26-19(15-16(2)3)22(29)25-18(5)23(30)31-6/h16-19H,7-15H2,1-6H3,(H,24,27)(H,25,29)(H,26,28)/t17-,18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 441.61 g/mol, XLogP of 2.84, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 21122440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).