(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

C22H35N5O7 — CID 15234530

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCCn1ccnc1
InChIInChI=1S/C22H35N5O7/c1-4-27(18(29)8-6-5-7-10-26-11-9-23-14-26)13-17(28)24-16(12-19(30)31)21(32)25-20(15(2)3)22(33)34/h9,11,14-16,20H,4-8,10,12-13H2,1-3H3,(H,24,28)(H,25,32)(H,30,31)(H,33,34)/t16-,20-/m0/s1
InChIKeyCCAUNJTXIAPZGV-JXFKEZNVSA-N
MW481.55 g/mol
LogP0.48
Rot. Bonds16

About (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 15234530) has the molecular formula C22H35N5O7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID15234530
Molecular FormulaC22H35N5O7
Molecular Weight481.55 g/mol
Exact Mass481.25
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCCn1ccnc1
InChIInChI=1S/C22H35N5O7/c1-4-27(18(29)8-6-5-7-10-26-11-9-23-14-26)13-17(28)24-16(12-19(30)31)21(32)25-20(15(2)3)22(33)34/h9,11,14-16,20H,4-8,10,12-13H2,1-3H3,(H,24,28)(H,25,32)(H,30,31)(H,33,34)/t16-,20-/m0/s1
InChIKeyCCAUNJTXIAPZGV-JXFKEZNVSA-N
XLogP0.48
TPSA170.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(12-(1H-imidazol-1-yl)dodecanoyl)-L-leucine
CID 46937122
2-[[4,4,4-Trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
CID 126838998
N-(4-hydroxy-5-methylhexan-3-yl)-2-imidazol-1-yl-4-methylpentanamide
CID 126839998
(2S)-2-[12-(1H-imidazol-3-ium-3-yl)dodecanoylamino]-4-methylpentanoic acid
CID 24916746
3-(3-(1-Carboxy-2-methylpropylamino)-3-oxopropyl)-1-methyl-1h-imidazol-3-ium bromide
CID 129832716
(2R)-2-[[(3R)-4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
CID 129559509
(2S)-2-[[(3S)-4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
CID 129559510
(2R)-2-[[(3S)-4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
CID 129559511
(2S)-2-[[(3R)-4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
CID 129559512
3-{4-[2-(2-Hydroxy-3-methyl-butyrylamino)-pentanoylamino]-imidazol-1-yl}-3-methyl-butyric acid methyl ester
CID 11567431
2-[(2-Imidazol-1-ylacetyl)amino]-3-methylbutanoic acid
CID 18917919
(2S)-2-[[(1S)-1-carboxy-5-[11-[carboxymethyl-[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 46241202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 15234530) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCCn1ccnc1.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is CCAUNJTXIAPZGV-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H35N5O7/c1-4-27(18(29)8-6-5-7-10-26-11-9-23-14-26)13-17(28)24-16(12-19(30)31)21(32)25-20(15(2)3)22(33)34/h9,11,14-16,20H,4-8,10,12-13H2,1-3H3,(H,24,28)(H,25,32)(H,30,31)(H,33,34)/t16-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 481.55 g/mol, XLogP of 0.48, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[2-[ethyl(6-imidazol-1-ylhexanoyl)amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 15234530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).