(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H24N4O9S — CID 11954055

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2cccc([N+](=O)[O-])c2C1O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1
InChIKeyFCTXJUPCCZHZHU-WXFCVCCESA-N
MW496.50 g/mol
LogP-0.37
Rot. Bonds12

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11954055) has the molecular formula C20H24N4O9S and a molecular weight of 496.50 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11954055
Molecular FormulaC20H24N4O9S
Molecular Weight496.50 g/mol
Exact Mass496.13
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2cccc([N+](=O)[O-])c2C1O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1
InChIKeyFCTXJUPCCZHZHU-WXFCVCCESA-N
XLogP-0.37
TPSA222.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 11954055) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2cccc([N+](=O)[O-])c2C1O)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FCTXJUPCCZHZHU-WXFCVCCESA-N. The full InChI is InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t11-,12-,14?,18?/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 496.50 g/mol, XLogP of -0.37, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-8-nitro-1,2-dihydronaphthalen-2-yl)sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11954055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).