(2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid

C24H30N2O8 — CID 100927524

IUPAC(2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C24H30N2O8/c1-3-17(2)22(24(33)34)26-20(28)15-13-11-9-7-5-4-6-8-10-12-14-19(27)25-18(23(31)32)16-21(29)30/h4-15,17-18,22H,3,16H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+/t17-,18-,22-/m0/s1
InChIKeyUTCVZSMZWWEEHT-JRMCZIJISA-N
MW474.51 g/mol
LogP1.98
Rot. Bonds15

About (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid

(2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid (PubChem CID 100927524) has the molecular formula C24H30N2O8 and a molecular weight of 474.51 g/mol. Its IUPAC name is (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid
PubChem CID100927524
Molecular FormulaC24H30N2O8
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Name(2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C24H30N2O8/c1-3-17(2)22(24(33)34)26-20(28)15-13-11-9-7-5-4-6-8-10-12-14-19(27)25-18(23(31)32)16-21(29)30/h4-15,17-18,22H,3,16H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+/t17-,18-,22-/m0/s1
InChIKeyUTCVZSMZWWEEHT-JRMCZIJISA-N
XLogP1.98
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid with MolForge

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Related Compounds

Boletocrocin B
CID 100927522
Boletocrocin A
CID 100927521
Boletocrocin C
CID 100927523
Boletocrocin F
CID 100927526
Boletocrocin G
CID 100927527
Boletocrocin E
CID 139585682
(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
CID 61132393
2-[[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-(1-carboxyethylamino)-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoyl]amino]-3-methylpentanoic acid
CID 178499670
2-[[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-(1-carboxyethylamino)-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoyl]amino]-3-methylbutanoic acid
CID 178499671
2-[[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-[(1-carboxy-2-methylbutyl)amino]-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoyl]amino]-3-methylpentanoic acid
CID 178499677
2-[[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-[(1-carboxy-2-methylpropyl)amino]-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoyl]amino]-3-methylbutanoic acid
CID 178499681
2-[[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-[(1-carboxy-2-methylpropyl)amino]-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoyl]amino]-3-methylpentanoic acid
CID 178499683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid (CID 100927524) is (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid is CC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid?
The InChIKey is UTCVZSMZWWEEHT-JRMCZIJISA-N. The full InChI is InChI=1S/C24H30N2O8/c1-3-17(2)22(24(33)34)26-20(28)15-13-11-9-7-5-4-6-8-10-12-14-19(27)25-18(23(31)32)16-21(29)30/h4-15,17-18,22H,3,16H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+/t17-,18-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid?
(2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid has a molecular weight of 474.51 g/mol, XLogP of 1.98, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2E,4E,6E,8E,10E,12E)-14-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-14-oxotetradeca-2,4,6,8,10,12-hexaenoyl]amino]butanedioic acid is sourced from PubChem (CID 100927524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).