(2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C19H26BrN3O7 — CID 24951653

IUPAC(2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(Br)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H26BrN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1
InChIKeyRTUFIFJAKPIHLG-GJZGRUSLSA-N
MW488.34 g/mol
LogP1.78
Rot. Bonds14

About (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 24951653) has the molecular formula C19H26BrN3O7 and a molecular weight of 488.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID24951653
Molecular FormulaC19H26BrN3O7
Molecular Weight488.34 g/mol
Exact Mass487.10
IUPAC Name(2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(Br)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H26BrN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1
InChIKeyRTUFIFJAKPIHLG-GJZGRUSLSA-N
XLogP1.78
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 51.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 24951655
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Iofolastat (123I)
CID 25194767
(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706014
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CID 134693711
(2S)-2-[[(1S)-1-carboxy-5-[(3-fluorophenyl)methyl-methylamino]-5-oxopentyl]carbamoylamino]pentanedioic acid
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CID 145991423
(S)-2-(3-((S)-1-Carboxy-5-(3-iodobenzylamino)pentyl)ureido)-pentanedioic Acid
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(S)-2-(3-((S)-1-Carboxy-5-(2-iodobenzylamino)pentyl)ureido)-pentanedioic Acid
CID 24951657
(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 24953446
(2S)-2-[[(1S)-5-[(4-bromophenyl)methyl-propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 24951653) is (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(Br)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is RTUFIFJAKPIHLG-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26BrN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 488.34 g/mol, XLogP of 1.78, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[(4-bromophenyl)methylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 24951653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).