(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid

C16H30N4O5 — CID 88862190

IUPAC(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C16H30N4O5/c1-10(2)8-13(19-11(3)21)15(23)18-9-14(22)20-12(16(24)25)6-4-5-7-17/h10,12-13H,4-9,17H2,1-3H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)/t12-,13-/m0/s1
InChIKeyFSRYUJSJBNYSNS-STQMWFEESA-N
MW358.44 g/mol
LogP-0.65
Rot. Bonds12

About (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid

(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid (PubChem CID 88862190) has the molecular formula C16H30N4O5 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
PubChem CID88862190
Molecular FormulaC16H30N4O5
Molecular Weight358.44 g/mol
Exact Mass358.22
IUPAC Name(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C16H30N4O5/c1-10(2)8-13(19-11(3)21)15(23)18-9-14(22)20-12(16(24)25)6-4-5-7-17/h10,12-13H,4-9,17H2,1-3H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)/t12-,13-/m0/s1
InChIKeyFSRYUJSJBNYSNS-STQMWFEESA-N
XLogP-0.65
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoic acid
CID 134687092
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18489219
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18306807
(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-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 175724425
(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoic acid
CID 14299171
2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18235591
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 19997672
(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 10184734
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 19952999
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoic acid
CID 18302082
5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18298889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid (CID 88862190) is (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid?
The InChIKey is FSRYUJSJBNYSNS-STQMWFEESA-N. The full InChI is InChI=1S/C16H30N4O5/c1-10(2)8-13(19-11(3)21)15(23)18-9-14(22)20-12(16(24)25)6-4-5-7-17/h10,12-13H,4-9,17H2,1-3H3,(H,18,23)(H,19,21)(H,20,22)(H,24,25)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid?
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid has a molecular weight of 358.44 g/mol, XLogP of -0.65, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid is sourced from PubChem (CID 88862190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).