(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

C18H23N3O6 — CID 54143785

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C18H23N3O6/c19-11-5-4-8-14(17(24)27-21-15(22)9-10-16(21)23)20-18(25)26-12-13-6-2-1-3-7-13/h1-3,6-7,9-10,14,22-23H,4-5,8,11-12,19H2,(H,20,25)/t14-/m0/s1
InChIKeyOCXCUSXSMCNJBB-AWEZNQCLSA-N
MW377.40 g/mol
LogP1.28
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 54143785) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID54143785
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C18H23N3O6/c19-11-5-4-8-14(17(24)27-21-15(22)9-10-16(21)23)20-18(25)26-12-13-6-2-1-3-7-13/h1-3,6-7,9-10,14,22-23H,4-5,8,11-12,19H2,(H,20,25)/t14-/m0/s1
InChIKeyOCXCUSXSMCNJBB-AWEZNQCLSA-N
XLogP1.28
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 91132026
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
CID 91196548
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
CID 91354048
(2,5-dihydroxypyrrol-1-yl) (3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91406069
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123704557
(2,5-dihydroxypyrrol-1-yl) (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53642325
(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-butoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53645750
(3-benzyl-2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53665379
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 53692145
1-O-benzyl 14-O-(2,5-dihydroxypyrrol-1-yl) tetradecanedioate
CID 53692568

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (CID 54143785) is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is OCXCUSXSMCNJBB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O6/c19-11-5-4-8-14(17(24)27-21-15(22)9-10-16(21)23)20-18(25)26-12-13-6-2-1-3-7-13/h1-3,6-7,9-10,14,22-23H,4-5,8,11-12,19H2,(H,20,25)/t14-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 377.40 g/mol, XLogP of 1.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 54143785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).