(2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid

C23H29N3O7 — CID 24953445

IUPAC(2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1cccc2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C23H29N3O7/c27-20(28)12-11-19(22(31)32)26-23(33)25-18(21(29)30)10-3-4-13-24-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,18-19,24H,3-4,10-14H2,(H,27,28)(H,29,30)(H,31,32)(H2,25,26,33)/t18-,19-/m0/s1
InChIKeyYTNCMJNDHZDETK-OALUTQOASA-N
MW459.50 g/mol
LogP2.17
Rot. Bonds14

About (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 24953445) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid
PubChem CID24953445
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1cccc2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C23H29N3O7/c27-20(28)12-11-19(22(31)32)26-23(33)25-18(21(29)30)10-3-4-13-24-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,18-19,24H,3-4,10-14H2,(H,27,28)(H,29,30)(H,31,32)(H2,25,26,33)/t18-,19-/m0/s1
InChIKeyYTNCMJNDHZDETK-OALUTQOASA-N
XLogP2.17
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid (CID 24953445) is (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1cccc2ccccc12)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YTNCMJNDHZDETK-OALUTQOASA-N. The full InChI is InChI=1S/C23H29N3O7/c27-20(28)12-11-19(22(31)32)26-23(33)25-18(21(29)30)10-3-4-13-24-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,18-19,24H,3-4,10-14H2,(H,27,28)(H,29,30)(H,31,32)(H2,25,26,33)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 459.50 g/mol, XLogP of 2.17, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-(naphthalen-1-ylmethylamino)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 24953445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).