CID 102601830

C14H22AlN4O8 — CID 102601830

IUPAC—
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)O[Al]OC(=O)[C@H](CCC(N)=O)NC(C)=O
InChIInChI=1S/2C7H12N2O4.Al/c2*1-4(10)9-5(7(12)13)2-3-6(8)11;/h2*5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13);/q;;+2/p-2/t2*5-;/m00./s1
InChIKeyJOVLNDGHXGWXFE-MDTVQASCSA-L
MW401.33 g/mol
LogP-2.85
Rot. Bonds12

About CID 102601830

CID 102601830 (PubChem CID 102601830) has the molecular formula C14H22AlN4O8 and a molecular weight of 401.33 g/mol.

Molecular Properties

Compound NameCID 102601830
PubChem CID102601830
Molecular FormulaC14H22AlN4O8
Molecular Weight401.33 g/mol
Exact Mass401.13
IUPAC Name—
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)O[Al]OC(=O)[C@H](CCC(N)=O)NC(C)=O
InChIInChI=1S/2C7H12N2O4.Al/c2*1-4(10)9-5(7(12)13)2-3-6(8)11;/h2*5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13);/q;;+2/p-2/t2*5-;/m00./s1
InChIKeyJOVLNDGHXGWXFE-MDTVQASCSA-L
XLogP-2.85
TPSA196.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 5-2.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112681
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
2-acetamido-5-amino-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 23191188
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
3,7-dimethyloct-6-enyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 21310250

Frequently Asked Questions

What is the IUPAC name of CID 102601830?
The IUPAC name of CID 102601830 (CID 102601830) is not available.
What is the SMILES notation for CID 102601830?
The canonical SMILES for CID 102601830 is CC(=O)N[C@@H](CCC(N)=O)C(=O)O[Al]OC(=O)[C@H](CCC(N)=O)NC(C)=O.
What is the InChIKey of CID 102601830?
The InChIKey is JOVLNDGHXGWXFE-MDTVQASCSA-L. The full InChI is InChI=1S/2C7H12N2O4.Al/c2*1-4(10)9-5(7(12)13)2-3-6(8)11;/h2*5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13);/q;;+2/p-2/t2*5-;/m00./s1.
What are the key properties of CID 102601830?
CID 102601830 has a molecular weight of 401.33 g/mol, XLogP of -2.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102601830 is sourced from PubChem (CID 102601830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).