(E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid

C19H19NO6S — CID 46933019

IUPAC(E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid
SMILESO=C(O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6S/c21-18(22)13-16(11-12-27(24,25)17-9-5-2-6-10-17)20-19(23)26-14-15-7-3-1-4-8-15/h1-12,16H,13-14H2,(H,20,23)(H,21,22)/b12-11+/t16-/m1/s1
InChIKeyQHSOYTWIQTVWKO-LPQFERQCSA-N
MW389.43 g/mol
LogP2.74
Rot. Bonds8

About (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid

(E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid (PubChem CID 46933019) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid
PubChem CID46933019
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name(E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid
SMILESO=C(O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6S/c21-18(22)13-16(11-12-27(24,25)17-9-5-2-6-10-17)20-19(23)26-14-15-7-3-1-4-8-15/h1-12,16H,13-14H2,(H,20,23)(H,21,22)/b12-11+/t16-/m1/s1
InChIKeyQHSOYTWIQTVWKO-LPQFERQCSA-N
XLogP2.74
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The IUPAC name of (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid (CID 46933019) is (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid.
What is the SMILES notation for (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The canonical SMILES for (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid is O=C(O)C[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid?
The InChIKey is QHSOYTWIQTVWKO-LPQFERQCSA-N. The full InChI is InChI=1S/C19H19NO6S/c21-18(22)13-16(11-12-27(24,25)17-9-5-2-6-10-17)20-19(23)26-14-15-7-3-1-4-8-15/h1-12,16H,13-14H2,(H,20,23)(H,21,22)/b12-11+/t16-/m1/s1.
What are the key properties of (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid?
(E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid has a molecular weight of 389.43 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-5-(benzenesulfonyl)-3-(phenylmethoxycarbonylamino)pent-4-enoic acid is sourced from PubChem (CID 46933019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).