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

C19H26N4O8 — CID 24953442

IUPAC(2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H26N4O8/c24-15(25)10-9-14(17(28)29)23-19(31)22-13(16(26)27)8-4-5-11-20-18(30)21-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)(H2,22,23,31)/t13-,14-/m0/s1
InChIKeyYHGIYVVZAPBHCX-KBPBESRZSA-N
MW438.44 g/mol
LogP1.05
Rot. Bonds13

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

(2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid (PubChem CID 24953442) has the molecular formula C19H26N4O8 and a molecular weight of 438.44 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
PubChem CID24953442
Molecular FormulaC19H26N4O8
Molecular Weight438.44 g/mol
Exact Mass438.18
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H26N4O8/c24-15(25)10-9-14(17(28)29)23-19(31)22-13(16(26)27)8-4-5-11-20-18(30)21-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)(H2,22,23,31)/t13-,14-/m0/s1
InChIKeyYHGIYVVZAPBHCX-KBPBESRZSA-N
XLogP1.05
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 51.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid (CID 24953442) is (2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YHGIYVVZAPBHCX-KBPBESRZSA-N. The full InChI is InChI=1S/C19H26N4O8/c24-15(25)10-9-14(17(28)29)23-19(31)22-13(16(26)27)8-4-5-11-20-18(30)21-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)(H2,22,23,31)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 438.44 g/mol, XLogP of 1.05, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 24953442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).