[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid

C15H28N4O5 — CID 138591141

IUPAC[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)O)C(N)=O
InChIInChI=1S/C15H28N4O5/c1-9(2)8-12(18-10(3)20)14(22)19-11(13(16)21)6-4-5-7-17-15(23)24/h9,11-12,17H,4-8H2,1-3H3,(H2,16,21)(H,18,20)(H,19,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyLZRKVZUCYQMZEB-RYUDHWBXSA-N
MW344.41 g/mol
LogP-0.05
Rot. Bonds11

About [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid

[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid (PubChem CID 138591141) has the molecular formula C15H28N4O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid
PubChem CID138591141
Molecular FormulaC15H28N4O5
Molecular Weight344.41 g/mol
Exact Mass344.21
IUPAC Name[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)O)C(N)=O
InChIInChI=1S/C15H28N4O5/c1-9(2)8-12(18-10(3)20)14(22)19-11(13(16)21)6-4-5-7-17-15(23)24/h9,11-12,17H,4-8H2,1-3H3,(H2,16,21)(H,18,20)(H,19,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyLZRKVZUCYQMZEB-RYUDHWBXSA-N
XLogP-0.05
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-acetamido-4-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutyl]carbamic acid
CID 138591769
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 171351899
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-6-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10034407
[(4S)-4-amino-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamic acid
CID 138591665
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoic acid
CID 134687092
[(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(cyclopropanecarbonylamino)-5-oxopentyl]carbamic acid
CID 138591536
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoic acid
CID 102418288
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007
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
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid?
The IUPAC name of [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid (CID 138591141) is [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid.
What is the SMILES notation for [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid?
The canonical SMILES for [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)O)C(N)=O.
What is the InChIKey of [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid?
The InChIKey is LZRKVZUCYQMZEB-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H28N4O5/c1-9(2)8-12(18-10(3)20)14(22)19-11(13(16)21)6-4-5-7-17-15(23)24/h9,11-12,17H,4-8H2,1-3H3,(H2,16,21)(H,18,20)(H,19,22)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid?
[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid has a molecular weight of 344.41 g/mol, XLogP of -0.05, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid is sourced from PubChem (CID 138591141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).