(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid

C23H25N3O7 — CID 124931984

IUPAC(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid
SMILESNC(=O)NCCC[C@@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C23H25N3O7/c24-23(31)25-11-3-6-18(21(28)29)26-20(27)13-32-16-9-7-14(8-10-16)19-12-15-4-1-2-5-17(15)22(30)33-19/h1-2,4-5,7-10,18-19H,3,6,11-13H2,(H,26,27)(H,28,29)(H3,24,25,31)/t18-,19-/m1/s1
InChIKeyYGNRMKGLQGEJPU-RTBURBONSA-N
MW455.47 g/mol
LogP1.54
Rot. Bonds10

About (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid

(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid (PubChem CID 124931984) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid
PubChem CID124931984
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid
SMILESNC(=O)NCCC[C@@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)O
InChIInChI=1S/C23H25N3O7/c24-23(31)25-11-3-6-18(21(28)29)26-20(27)13-32-16-9-7-14(8-10-16)19-12-15-4-1-2-5-17(15)22(30)33-19/h1-2,4-5,7-10,18-19H,3,6,11-13H2,(H,26,27)(H,28,29)(H3,24,25,31)/t18-,19-/m1/s1
InChIKeyYGNRMKGLQGEJPU-RTBURBONSA-N
XLogP1.54
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid (CID 124931984) is (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid is NC(=O)NCCC[C@@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)C(=O)O.
What is the InChIKey of (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid?
The InChIKey is YGNRMKGLQGEJPU-RTBURBONSA-N. The full InChI is InChI=1S/C23H25N3O7/c24-23(31)25-11-3-6-18(21(28)29)26-20(27)13-32-16-9-7-14(8-10-16)19-12-15-4-1-2-5-17(15)22(30)33-19/h1-2,4-5,7-10,18-19H,3,6,11-13H2,(H,26,27)(H,28,29)(H3,24,25,31)/t18-,19-/m1/s1.
What are the key properties of (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid?
(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid has a molecular weight of 455.47 g/mol, XLogP of 1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid is sourced from PubChem (CID 124931984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).