bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)

C18H40N4O8 — CID 57354298

IUPACbis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O
InChIInChI=1S/2C6H13NO2.2C3H7NO2/c2*1-4(2)3-5(7)6(8)9;2*1-2(4)3(5)6/h2*4-5H,3,7H2,1-2H3,(H,8,9);2*2H,4H2,1H3,(H,5,6)/t2*5-;2*2-/m0000/s1
InChIKeyQQPNQZUSIGRVSP-CYPVLMBRSA-N
MW440.54 g/mol
LogP-0.27
Rot. Bonds8

About bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)

bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) (PubChem CID 57354298) has the molecular formula C18H40N4O8 and a molecular weight of 440.54 g/mol. Its IUPAC name is bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid).

Molecular Properties

Compound Namebis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
PubChem CID57354298
Molecular FormulaC18H40N4O8
Molecular Weight440.54 g/mol
Exact Mass440.28
IUPAC Namebis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O
InChIInChI=1S/2C6H13NO2.2C3H7NO2/c2*1-4(2)3-5(7)6(8)9;2*1-2(4)3(5)6/h2*4-5H,3,7H2,1-2H3,(H,8,9);2*2H,4H2,1H3,(H,5,6)/t2*5-;2*2-/m0000/s1
InChIKeyQQPNQZUSIGRVSP-CYPVLMBRSA-N
XLogP-0.27
TPSA253.28 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 5-0.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
tetrakis(2-aminoacetic acid);(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-aminopropanoic acid)
CID 23551161
sodium;(2S)-2-amino-4-methylpentanoic acid;hydride
CID 173065319
(2S)-2-amino-4-methylpentanoic acid;oxovanadium
CID 175017880
(2S)-2-amino-4-methylpentanoic acid;2-hydroxyacetic acid
CID 160585227
(2S)-2-amino-4-methylpentanoic acid;propanoic acid
CID 158078275
acetaldehyde;(2R)-2-amino-4-methylpentanoic acid
CID 155104074
acetyl chloride;(2S)-2-amino-4-methylpentanoic acid;hydrochloride
CID 56924245

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)?
The IUPAC name of bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) (CID 57354298) is bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid).
What is the SMILES notation for bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)?
The canonical SMILES for bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) is CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.
What is the InChIKey of bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)?
The InChIKey is QQPNQZUSIGRVSP-CYPVLMBRSA-N. The full InChI is InChI=1S/2C6H13NO2.2C3H7NO2/c2*1-4(2)3-5(7)6(8)9;2*1-2(4)3(5)6/h2*4-5H,3,7H2,1-2H3,(H,8,9);2*2H,4H2,1H3,(H,5,6)/t2*5-;2*2-/m0000/s1.
What are the key properties of bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)?
bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) has a molecular weight of 440.54 g/mol, XLogP of -0.27, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid) is sourced from PubChem (CID 57354298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).