2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid

C22H28N2O8 — CID 10895614

IUPAC2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid
SMILESCCCCCNC(=O)[C@H](Cc1ccc(C=C(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C22H28N2O8/c1-2-3-4-11-23-20(28)17(24-18(25)9-10-19(26)27)13-15-7-5-14(6-8-15)12-16(21(29)30)22(31)32/h5-8,12,17H,2-4,9-11,13H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)(H,31,32)/t17-/m0/s1
InChIKeyCLMCAJVBLXHSQD-KRWDZBQOSA-N
MW448.47 g/mol
LogP1.44
Rot. Bonds14

About 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid

2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid (PubChem CID 10895614) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid
PubChem CID10895614
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid
SMILESCCCCCNC(=O)[C@H](Cc1ccc(C=C(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C22H28N2O8/c1-2-3-4-11-23-20(28)17(24-18(25)9-10-19(26)27)13-15-7-5-14(6-8-15)12-16(21(29)30)22(31)32/h5-8,12,17H,2-4,9-11,13H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)(H,31,32)/t17-/m0/s1
InChIKeyCLMCAJVBLXHSQD-KRWDZBQOSA-N
XLogP1.44
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
CID 18476962
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
N-[3-(4-hydroxy-3-methylphenyl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123562079
(2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride
CID 160898764
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid?
The IUPAC name of 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid (CID 10895614) is 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid?
The canonical SMILES for 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid is CCCCCNC(=O)[C@H](Cc1ccc(C=C(C(=O)O)C(=O)O)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid?
The InChIKey is CLMCAJVBLXHSQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-2-3-4-11-23-20(28)17(24-18(25)9-10-19(26)27)13-15-7-5-14(6-8-15)12-16(21(29)30)22(31)32/h5-8,12,17H,2-4,9-11,13H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)(H,31,32)/t17-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid?
2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid has a molecular weight of 448.47 g/mol, XLogP of 1.44, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid is sourced from PubChem (CID 10895614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).