(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid

C14H25N3O5 — CID 101061468

IUPAC(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)16-9(2)14(22)17-10(13(15)21)7-8-12(19)20/h9-10H,3-8H2,1-2H3,(H2,15,21)(H,16,18)(H,17,22)(H,19,20)/t9-,10+/m0/s1
InChIKeyUDJMBPOWSAKOHW-VHSXEESVSA-N
MW315.37 g/mol
LogP-0.09
Rot. Bonds11

About (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid

(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 101061468) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
PubChem CID101061468
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)16-9(2)14(22)17-10(13(15)21)7-8-12(19)20/h9-10H,3-8H2,1-2H3,(H2,15,21)(H,16,18)(H,17,22)(H,19,20)/t9-,10+/m0/s1
InChIKeyUDJMBPOWSAKOHW-VHSXEESVSA-N
XLogP-0.09
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid
CID 10453547
(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 14210835
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
CID 46865228
(4R)-5-amino-4-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18647841
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 46865227
bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
CID 157237897
4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 177097617
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
4-[2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 2755415
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-(tridecanoylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10171146

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid (CID 101061468) is (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid is CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is UDJMBPOWSAKOHW-VHSXEESVSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-3-4-5-6-11(18)16-9(2)14(22)17-10(13(15)21)7-8-12(19)20/h9-10H,3-8H2,1-2H3,(H2,15,21)(H,16,18)(H,17,22)(H,19,20)/t9-,10+/m0/s1.
What are the key properties of (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid?
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 315.37 g/mol, XLogP of -0.09, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101061468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).