4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C22H38N4O8 — CID 89427803

IUPAC4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)CC
InChIInChI=1S/C22H38N4O8/c1-5-13(3)19(25-15(27)7-9-17(29)30)21(33)23-11-12-24-22(34)20(14(4)6-2)26-16(28)8-10-18(31)32/h13-14,19-20H,5-12H2,1-4H3,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t13?,14?,19-,20-/m0/s1
InChIKeyNMRMAWSGCZYIFB-CLONCEMUSA-N
MW486.57 g/mol
LogP0.01
Rot. Bonds17

About 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 89427803) has the molecular formula C22H38N4O8 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID89427803
Molecular FormulaC22H38N4O8
Molecular Weight486.57 g/mol
Exact Mass486.27
IUPAC Name4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)CC
InChIInChI=1S/C22H38N4O8/c1-5-13(3)19(25-15(27)7-9-17(29)30)21(33)23-11-12-24-22(34)20(14(4)6-2)26-16(28)8-10-18(31)32/h13-14,19-20H,5-12H2,1-4H3,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t13?,14?,19-,20-/m0/s1
InChIKeyNMRMAWSGCZYIFB-CLONCEMUSA-N
XLogP0.01
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427866
4-[[(2S)-1-[4-[[(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71473815
6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
CID 88904969
4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 140567814
2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18221046
(2S,3S)-2-(carbamoylamino)-3-methyl-N-propylpentanamide
CID 95262479
3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 162674551
(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide
CID 10403882
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
CID 95989133
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 89427803) is 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(C)[C@H](NC(=O)CCC(=O)O)C(=O)NCCNC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)CC.
What is the InChIKey of 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is NMRMAWSGCZYIFB-CLONCEMUSA-N. The full InChI is InChI=1S/C22H38N4O8/c1-5-13(3)19(25-15(27)7-9-17(29)30)21(33)23-11-12-24-22(34)20(14(4)6-2)26-16(28)8-10-18(31)32/h13-14,19-20H,5-12H2,1-4H3,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t13?,14?,19-,20-/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 486.57 g/mol, XLogP of 0.01, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89427803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).