(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C19H22N4O8S — CID 155557859

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC#Cc1cccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1
InChIInChI=1S/C19H22N4O8S/c1-2-11-4-3-5-12(8-11)23(31)19(30)32-10-14(17(27)21-9-16(25)26)22-15(24)7-6-13(20)18(28)29/h1,3-5,8,13-14,31H,6-7,9-10,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1
InChIKeyZGWDIOLTZFTXOA-KBPBESRZSA-N
MW466.47 g/mol
LogP-0.41
Rot. Bonds11

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155557859) has the molecular formula C19H22N4O8S and a molecular weight of 466.47 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID155557859
Molecular FormulaC19H22N4O8S
Molecular Weight466.47 g/mol
Exact Mass466.12
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC#Cc1cccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1
InChIInChI=1S/C19H22N4O8S/c1-2-11-4-3-5-12(8-11)23(31)19(30)32-10-14(17(27)21-9-16(25)26)22-15(24)7-6-13(20)18(28)29/h1,3-5,8,13-14,31H,6-7,9-10,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1
InChIKeyZGWDIOLTZFTXOA-KBPBESRZSA-N
XLogP-0.41
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 155557859) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C#Cc1cccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is ZGWDIOLTZFTXOA-KBPBESRZSA-N. The full InChI is InChI=1S/C19H22N4O8S/c1-2-11-4-3-5-12(8-11)23(31)19(30)32-10-14(17(27)21-9-16(25)26)22-15(24)7-6-13(20)18(28)29/h1,3-5,8,13-14,31H,6-7,9-10,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 466.47 g/mol, XLogP of -0.41, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(3-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155557859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).