(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid

C13H23N3O5 — CID 121225479

IUPAC(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)O
InChIInChI=1S/C13H23N3O5/c1-8(15-10(3)18)12(19)16-11(13(20)21)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t8-,11-/m0/s1
InChIKeyPFKMTDLOLPMMGE-KWQFWETISA-N
MW301.34 g/mol
LogP-0.61
Rot. Bonds9

About (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid

(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid (PubChem CID 121225479) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
PubChem CID121225479
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)O
InChIInChI=1S/C13H23N3O5/c1-8(15-10(3)18)12(19)16-11(13(20)21)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t8-,11-/m0/s1
InChIKeyPFKMTDLOLPMMGE-KWQFWETISA-N
XLogP-0.61
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.61
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

methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate
CID 22216362
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
2,5-diacetamidopentanoic acid
CID 10398396
(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
CID 61153507
(2R)-6-acetamido-2-(ethylamino)hexanoic acid
CID 89026555
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
(2S)-2-[[(4R)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoic acid
CID 88666635
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide
CID 52947718
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanamide
CID 42640815
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]-5-[[(2S)-2-hydroxypropanoyl]amino]pentanoic acid
CID 124797786
2,6-diacetamidohexanoate
CID 78438708

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid (CID 121225479) is (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid is CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid?
The InChIKey is PFKMTDLOLPMMGE-KWQFWETISA-N. The full InChI is InChI=1S/C13H23N3O5/c1-8(15-10(3)18)12(19)16-11(13(20)21)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t8-,11-/m0/s1.
What are the key properties of (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid?
(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid has a molecular weight of 301.34 g/mol, XLogP of -0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid is sourced from PubChem (CID 121225479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).